N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]acetamide

C21H20N4OS2 — CID 23861138

IUPACN-(1,3-benzothiazol-2-yl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]acetamide
SMILESN#Cc1cc2c(nc1SCC(=O)Nc1nc3ccccc3s1)CCCCCC2
InChIInChI=1S/C21H20N4OS2/c22-12-15-11-14-7-3-1-2-4-8-16(14)23-20(15)27-13-19(26)25-21-24-17-9-5-6-10-18(17)28-21/h5-6,9-11H,1-4,7-8,13H2,(H,24,25,26)
InChIKeyVTOIXAKBYRITKN-UHFFFAOYSA-N
MW408.55 g/mol
LogP4.95
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]acetamide

N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]acetamide (PubChem CID 23861138) has the molecular formula C21H20N4OS2 and a molecular weight of 408.55 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]acetamide
PubChem CID23861138
Molecular FormulaC21H20N4OS2
Molecular Weight408.55 g/mol
Exact Mass408.11
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]acetamide
SMILESN#Cc1cc2c(nc1SCC(=O)Nc1nc3ccccc3s1)CCCCCC2
InChIInChI=1S/C21H20N4OS2/c22-12-15-11-14-7-3-1-2-4-8-16(14)23-20(15)27-13-19(26)25-21-24-17-9-5-6-10-18(17)28-21/h5-6,9-11H,1-4,7-8,13H2,(H,24,25,26)
InChIKeyVTOIXAKBYRITKN-UHFFFAOYSA-N
XLogP4.95
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]acetamide with MolForge

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Related Compounds

N-(1,3-benzothiazol-2-yl)-3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide
CID 23746155
2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 2140504
N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]butanamide
CID 23857912
2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 23861141
N-(1,3-benzothiazol-2-yl)-2-(3-cyano-6,7-dimethylquinolin-2-yl)sulfanylacetamide
CID 43811388
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 112805621
2-[4-[[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetyl]amino]phenyl]quinoline-4-carboxylic acid
CID 23100867
3-[[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 23972918
2-phenacylsulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 571182
2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 3685784
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]acetamide
CID 1005151
N-(5-chloro-2-cyanophenyl)-2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide
CID 78830896

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]acetamide (CID 23861138) is N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]acetamide is N#Cc1cc2c(nc1SCC(=O)Nc1nc3ccccc3s1)CCCCCC2.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]acetamide?
The InChIKey is VTOIXAKBYRITKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS2/c22-12-15-11-14-7-3-1-2-4-8-16(14)23-20(15)27-13-19(26)25-21-24-17-9-5-6-10-18(17)28-21/h5-6,9-11H,1-4,7-8,13H2,(H,24,25,26).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]acetamide?
N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]acetamide has a molecular weight of 408.55 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 23861138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).