(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

C19H23N5OS2 — CID 8959748

IUPAC(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
SMILESCc1nnc(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)n1C1CC1
InChIInChI=1S/C19H23N5OS2/c1-11(26-19-23-22-12(2)24(19)13-8-9-13)17(25)21-18-15(10-20)14-6-4-3-5-7-16(14)27-18/h11,13H,3-9H2,1-2H3,(H,21,25)/t11-/m0/s1
InChIKeyLPSMRMMGYMZCAT-NSHDSACASA-N
MW401.56 g/mol
LogP4.24
Rot. Bonds5

About (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

(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 (PubChem CID 8959748) has the molecular formula C19H23N5OS2 and a molecular weight of 401.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID8959748
Molecular FormulaC19H23N5OS2
Molecular Weight401.56 g/mol
Exact Mass401.13
IUPAC Name(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
SMILESCc1nnc(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)n1C1CC1
InChIInChI=1S/C19H23N5OS2/c1-11(26-19-23-22-12(2)24(19)13-8-9-13)17(25)21-18-15(10-20)14-6-4-3-5-7-16(14)27-18/h11,13H,3-9H2,1-2H3,(H,21,25)/t11-/m0/s1
InChIKeyLPSMRMMGYMZCAT-NSHDSACASA-N
XLogP4.24
TPSA83.60 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 ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(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
(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
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16586338
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27629140
(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-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46683857
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
2-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 110460122
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropanamide
CID 24559112
(2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 40813010

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nnc(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)n1C1CC1.
What is the InChIKey of (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?
The InChIKey is LPSMRMMGYMZCAT-NSHDSACASA-N. The full InChI is InChI=1S/C19H23N5OS2/c1-11(26-19-23-22-12(2)24(19)13-8-9-13)17(25)21-18-15(10-20)14-6-4-3-5-7-16(14)27-18/h11,13H,3-9H2,1-2H3,(H,21,25)/t11-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 401.56 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 8959748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).