2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide

C19H23N5OS2 — CID 23801560

IUPAC2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCC(Sc1nc2c(cc1C#N)CCCCCC2)C(=O)Nc1nnc(C)s1
InChIInChI=1S/C19H23N5OS2/c1-3-16(17(25)22-19-24-23-12(2)26-19)27-18-14(11-20)10-13-8-6-4-5-7-9-15(13)21-18/h10,16H,3-9H2,1-2H3,(H,22,24,25)
InChIKeyZOJHJICNIUVCKU-UHFFFAOYSA-N
MW401.56 g/mol
LogP4.28
Rot. Bonds5

About 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide

2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 23801560) has the molecular formula C19H23N5OS2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID23801560
Molecular FormulaC19H23N5OS2
Molecular Weight401.56 g/mol
Exact Mass401.13
IUPAC Name2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCC(Sc1nc2c(cc1C#N)CCCCCC2)C(=O)Nc1nnc(C)s1
InChIInChI=1S/C19H23N5OS2/c1-3-16(17(25)22-19-24-23-12(2)26-19)27-18-14(11-20)10-13-8-6-4-5-7-9-15(13)21-18/h10,16H,3-9H2,1-2H3,(H,22,24,25)
InChIKeyZOJHJICNIUVCKU-UHFFFAOYSA-N
XLogP4.28
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]butanamide
CID 23857912
N-(3-chloro-2-methylphenyl)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]butanamide
CID 23942419
2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-pyridin-2-ylbutanamide
CID 23942468
N-(2-chlorophenyl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]butanamide
CID 23998145
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)butanamide
CID 23914488
N-(3-chlorophenyl)-2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanamide
CID 23970344
4-chloro-3-[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]butanoylamino]benzoic acid
CID 23998186
2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
CID 25034848
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)butanamide
CID 23942421
N-(5-chloro-2-methoxyphenyl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]butanamide
CID 23942457
2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide
CID 25045832
2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-pyridin-3-ylbutanamide
CID 23801561

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide (CID 23801560) is 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide is CCC(Sc1nc2c(cc1C#N)CCCCCC2)C(=O)Nc1nnc(C)s1.
What is the InChIKey of 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is ZOJHJICNIUVCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5OS2/c1-3-16(17(25)22-19-24-23-12(2)26-19)27-18-14(11-20)10-13-8-6-4-5-7-9-15(13)21-18/h10,16H,3-9H2,1-2H3,(H,22,24,25).
What are the key properties of 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide?
2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 401.56 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 23801560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).