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

C20H23N5OS2 — CID 27629140

IUPACN-(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
SMILESN#Cc1c(NC(=O)CSc2nnc(C3CC3)n2C2CC2)sc2c1CCCCC2
InChIInChI=1S/C20H23N5OS2/c21-10-15-14-4-2-1-3-5-16(14)28-19(15)22-17(26)11-27-20-24-23-18(12-6-7-12)25(20)13-8-9-13/h12-13H,1-9,11H2,(H,22,26)
InChIKeyDCCLJZFOUMNMQY-UHFFFAOYSA-N
MW413.57 g/mol
LogP4.42
Rot. Bonds6

About 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

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 (PubChem CID 27629140) has the molecular formula C20H23N5OS2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID27629140
Molecular FormulaC20H23N5OS2
Molecular Weight413.57 g/mol
Exact Mass413.13
IUPAC NameN-(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
SMILESN#Cc1c(NC(=O)CSc2nnc(C3CC3)n2C2CC2)sc2c1CCCCC2
InChIInChI=1S/C20H23N5OS2/c21-10-15-14-4-2-1-3-5-16(14)28-19(15)22-17(26)11-27-20-24-23-18(12-6-7-12)25(20)13-8-9-13/h12-13H,1-9,11H2,(H,22,26)
InChIKeyDCCLJZFOUMNMQY-UHFFFAOYSA-N
XLogP4.42
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16585831
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2406698
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9347261
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[5-(cyclohexylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17270349
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46683995
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 31193190
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CID 29179306
2-[(6-amino-3,5-dicyano-4-cyclopropyl-2-pyridinyl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
CID 19057978
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2406462
2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
CID 19724575

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1c(NC(=O)CSc2nnc(C3CC3)n2C2CC2)sc2c1CCCCC2.
What is the InChIKey of 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?
The InChIKey is DCCLJZFOUMNMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS2/c21-10-15-14-4-2-1-3-5-16(14)28-19(15)22-17(26)11-27-20-24-23-18(12-6-7-12)25(20)13-8-9-13/h12-13H,1-9,11H2,(H,22,26).
What are the key properties of 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?
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 has a molecular weight of 413.57 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 27629140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).