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Chemical ID: 6770698

Cc1c2c(ncn(c2=O)CC(=O)N3CCCCC3)sc1C(=O)Nc4ccc5c(c4)OCO5

Chemical ID:

6770698

Name [?]:

N-benzo[1,3]dioxol-5-yl-9-methyl-2-oxo-3-(1-piperidylcarbonylmethyl)-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxamide

SMILES [?]:

Cc1c2c(ncn(c2=O)CC(=O)N3CCCCC3)sc1C(=O)Nc4ccc5c(c4)OCO5

InChi [?]:

InChI=1/C22H22N4O5S/c1-13-18-21(23-11-26(22(18)29)10-17(27)25-7-3-2-4-8-25)32-19(13)20(28)24-14-5-6-15-16(9-14)31-12-30-15/h5-6,9,11H,2-4,7-8,10,12H2,1H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,16,15,17,25,26,14,18,29,10,6,31,2,24,27,28,11,3,20,21,4,8,5,23,13,7,12,22,9,32,30,19/E:(3,4)(7,8)/rA:32nCCCCNCNCOCCONCCCCCSCCONCCCCCCOCO/rB:s1;s2;d3;s4;d5;s6;s3s7;d8;s7;s10;d11;s11;s13;s14;s15;s16;s13s17;s4;d2s19;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s28;s30;s27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂N₄O₅S
All Atoms:	54
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6108
Area:	652.78
Solvation:	-5.70867
Coulombic:	-73.8977

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	454.5
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	0.83
LogP (Chemaxon):	1.81

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