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Chemical ID: 3897795

CCCc1nc(c2c(c(sc2n1)C)C)N3CCN(CC3)C(=O)c4ccc(cc4)OC

Chemical ID:

3897795

Name [?]:

[4-(8,9-dimethyl-4-propyl-7-thia-3,5-diazabicyclo[4.3.0]nona-2,4,8,10-tetraen-2-yl)piperazin-1-yl]-(4-methoxyphenyl)-methanone

SMILES [?]:

CCCc1nc(c2c(c(sc2n1)C)C)N3CCN(CC3)C(=O)c4ccc(cc4)OC

InChi [?]:

InChI=1/C23H28N4O2S/c1-5-6-19-24-21(20-15(2)16(3)30-22(20)25-19)26-11-13-27(14-12-26)23(28)17-7-9-18(29-4)10-8-17/h7-10H,5-6,11-14H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,14,13,30,2,3,24,28,25,27,16,20,17,19,8,9,23,26,4,7,6,11,21,5,12,15,18,22,29,10/E:(7,8)(9,10)(11,12)(13,14)/rA:30nCCCCNCCCCSCNCCNCCNCCCOCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;s7;d8;s9;d7s10;d4s11;s9;s8;s6;s15;s16;s17;s18;s15s19;s18;d21;s21;s23;d24;s25;d26;d23s27;s26;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₈N₄O₂S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	12.6705
Area:	650.112
Solvation:	-3.58225
Coulombic:	-43.5117

Bond Count [?]

All:	33
Single:	25
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	424.56
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.73
LogP (Chemaxon):	5.35

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value