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Chemical ID: 5327808

c1ccc2c(c1)C(=O)N(S2(=O)=O)CCCCN3CCN(CC3)c4ncccn4

Chemical ID:

5327808

Name [?]:

9,9-dioxo-8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-9$l^{6}-thia-8-azabicyclo[4.3.0]nona-2,4,10-trien-7-one

SMILES [?]:

c1ccc2c(c1)C(=O)N(S2(=O)=O)CCCCN3CCN(CC3)c4ncccn4

InChi [?]:

InChI=1/C19H23N5O3S/c25-18-16-6-1-2-7-17(16)28(26,27)24(18)11-4-3-10-22-12-14-23(15-13-22)19-20-8-5-9-21-19/h1-2,5-9H,3-4,10-15H2

InChi Info:

AuxInfo=1/0/N:1,2,15,14,26,6,3,25,27,16,13,18,22,19,21,5,4,7,23,24,28,17,20,9,8,11,12,10/E:(8,9)(12,13)(14,15)(20,21)(26,27)/CRV:28.6/rA:28nCCCCCCCONSOOCCCCNCCNCCCNCCCN/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s4s9;d10;d10;s9;s13;s14;s15;s16;s17;s18;s19;s20;s17s21;s20;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₃N₅O₃S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	11.3561
Area:	617.302
Solvation:	-4.07648
Coulombic:	-40.1095

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	401.484
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	1.41
LogP (Chemaxon):	1.59

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value