(2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C16H19N5OS2 — CID 8977960

IUPAC(2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@@H](Sc1nncn1C)C(=O)Nc1sc2c(c1C#N)CCCCC2
InChIInChI=1S/C16H19N5OS2/c1-10(23-16-20-18-9-21(16)2)14(22)19-15-12(8-17)11-6-4-3-5-7-13(11)24-15/h9-10H,3-7H2,1-2H3,(H,19,22)/t10-/m1/s1
InChIKeyXZXXYGSQVWGIBT-SNVBAGLBSA-N
MW361.50 g/mol
LogP3.14
Rot. Bonds4

About (2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 8977960) has the molecular formula C16H19N5OS2 and a molecular weight of 361.50 g/mol. Its IUPAC name is (2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID8977960
Molecular FormulaC16H19N5OS2
Molecular Weight361.50 g/mol
Exact Mass361.10
IUPAC Name(2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@@H](Sc1nncn1C)C(=O)Nc1sc2c(c1C#N)CCCCC2
InChIInChI=1S/C16H19N5OS2/c1-10(23-16-20-18-9-21(16)2)14(22)19-15-12(8-17)11-6-4-3-5-7-13(11)24-15/h9-10H,3-7H2,1-2H3,(H,19,22)/t10-/m1/s1
InChIKeyXZXXYGSQVWGIBT-SNVBAGLBSA-N
XLogP3.14
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.50
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8888644
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanamide
CID 55422934
(2S)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8959748
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 41189030
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 78727530
(2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 40813010
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 9291562
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 24519689
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 24601583
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 40664878
(2S)-2-benzylsulfanyl-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 9459480
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 75362307

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 8977960) is (2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is C[C@@H](Sc1nncn1C)C(=O)Nc1sc2c(c1C#N)CCCCC2.
What is the InChIKey of (2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is XZXXYGSQVWGIBT-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H19N5OS2/c1-10(23-16-20-18-9-21(16)2)14(22)19-15-12(8-17)11-6-4-3-5-7-13(11)24-15/h9-10H,3-7H2,1-2H3,(H,19,22)/t10-/m1/s1.
What are the key properties of (2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 361.50 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 8977960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).