N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylacetamide

C18H22N6OS2 — CID 645846

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylacetamide
SMILESN#Cc1c(NC(=O)CSc2nnnn2C2CCCCC2)sc2c1CCCC2
InChIInChI=1S/C18H22N6OS2/c19-10-14-13-8-4-5-9-15(13)27-17(14)20-16(25)11-26-18-21-22-23-24(18)12-6-2-1-3-7-12/h12H,1-9,11H2,(H,20,25)
InChIKeyCZJIVVMBHYSOMK-UHFFFAOYSA-N
MW402.55 g/mol
LogP3.72
Rot. Bonds5

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylacetamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylacetamide (PubChem CID 645846) has the molecular formula C18H22N6OS2 and a molecular weight of 402.55 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylacetamide
PubChem CID645846
Molecular FormulaC18H22N6OS2
Molecular Weight402.55 g/mol
Exact Mass402.13
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylacetamide
SMILESN#Cc1c(NC(=O)CSc2nnnn2C2CCCCC2)sc2c1CCCC2
InChIInChI=1S/C18H22N6OS2/c19-10-14-13-8-4-5-9-15(13)27-17(14)20-16(25)11-26-18-21-22-23-24(18)12-6-2-1-3-7-12/h12H,1-9,11H2,(H,20,25)
InChIKeyCZJIVVMBHYSOMK-UHFFFAOYSA-N
XLogP3.72
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylacetamide with MolForge

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Related Compounds

N-(3-Cyano-4,5-dimethyl-thiophen-2-yl)-2-(1-cyclopentyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 644712
N-(3-Cyano-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-2-(1-cyclopentyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 654553
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 838555
N-(3-Cyano-4,5-dimethyl-thiophen-2-yl)-2-(1-ethyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 3212922
N-(3-Cyano-4,5-dimethyl-thiophen-2-yl)-2-(1-propyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 3212935
2-(1-Butyl-1H-tetrazol-5-ylsulfanyl)-N-(3-cyano-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-acetamide
CID 649297
N-(3-Cyano-4,5-dimethyl-thiophen-2-yl)-2-(1-cyclohexyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 3192304
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 3212918
N-(3-Cyano-4,5-dimethyl-thiophen-2-yl)-2-(1-isopropyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 3212971
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide
CID 2925159
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2875545
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 2871346

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylacetamide (CID 645846) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylacetamide is N#Cc1c(NC(=O)CSc2nnnn2C2CCCCC2)sc2c1CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is CZJIVVMBHYSOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6OS2/c19-10-14-13-8-4-5-9-15(13)27-17(14)20-16(25)11-26-18-21-22-23-24(18)12-6-2-1-3-7-12/h12H,1-9,11H2,(H,20,25).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylacetamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 402.55 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 645846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).