N-(4-chloro-2-pyrrol-1-ylphenyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide

C18H19ClN6OS — CID 56536012

IUPACN-(4-chloro-2-pyrrol-1-ylphenyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide
SMILESO=C(CSc1nnnn1C1CCCC1)Nc1ccc(Cl)cc1-n1cccc1
InChIInChI=1S/C18H19ClN6OS/c19-13-7-8-15(16(11-13)24-9-3-4-10-24)20-17(26)12-27-18-21-22-23-25(18)14-5-1-2-6-14/h3-4,7-11,14H,1-2,5-6,12H2,(H,20,26)
InChIKeyPMIRMRFOQLJXJI-UHFFFAOYSA-N
MW402.91 g/mol
LogP3.96
Rot. Bonds6

About N-(4-chloro-2-pyrrol-1-ylphenyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide

N-(4-chloro-2-pyrrol-1-ylphenyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide (PubChem CID 56536012) has the molecular formula C18H19ClN6OS and a molecular weight of 402.91 g/mol. Its IUPAC name is N-(4-chloro-2-pyrrol-1-ylphenyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-chloro-2-pyrrol-1-ylphenyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide
PubChem CID56536012
Molecular FormulaC18H19ClN6OS
Molecular Weight402.91 g/mol
Exact Mass402.10
IUPAC NameN-(4-chloro-2-pyrrol-1-ylphenyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide
SMILESO=C(CSc1nnnn1C1CCCC1)Nc1ccc(Cl)cc1-n1cccc1
InChIInChI=1S/C18H19ClN6OS/c19-13-7-8-15(16(11-13)24-9-3-4-10-24)20-17(26)12-27-18-21-22-23-25(18)14-5-1-2-6-14/h3-4,7-11,14H,1-2,5-6,12H2,(H,20,26)
InChIKeyPMIRMRFOQLJXJI-UHFFFAOYSA-N
XLogP3.96
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-chloro-2-fluorophenyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide
CID 51244889
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide
CID 27094013
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 18098914
N-(2-tert-butylphenyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide
CID 37285708
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-(5-fluoro-2-methylphenyl)acetamide
CID 18098917
N-(3-chlorophenyl)-3-(1-cyclopentyltetrazol-5-yl)sulfanylpropanamide
CID 52546923
4-chloro-N'-[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]benzohydrazide
CID 27047554
methyl 3-[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]naphthalene-2-carboxylate
CID 56535103
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-(2-prop-2-enylsulfanylphenyl)acetamide
CID 24522799
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(2,6-diethylphenyl)acetamide
CID 51258532
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide
CID 51244846
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-[2-(dimethylsulfamoyl)phenyl]acetamide
CID 56582628

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-pyrrol-1-ylphenyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-(4-chloro-2-pyrrol-1-ylphenyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide (CID 56536012) is N-(4-chloro-2-pyrrol-1-ylphenyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-chloro-2-pyrrol-1-ylphenyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-(4-chloro-2-pyrrol-1-ylphenyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide is O=C(CSc1nnnn1C1CCCC1)Nc1ccc(Cl)cc1-n1cccc1.
What is the InChIKey of N-(4-chloro-2-pyrrol-1-ylphenyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is PMIRMRFOQLJXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6OS/c19-13-7-8-15(16(11-13)24-9-3-4-10-24)20-17(26)12-27-18-21-22-23-25(18)14-5-1-2-6-14/h3-4,7-11,14H,1-2,5-6,12H2,(H,20,26).
What are the key properties of N-(4-chloro-2-pyrrol-1-ylphenyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide?
N-(4-chloro-2-pyrrol-1-ylphenyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 402.91 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-pyrrol-1-ylphenyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 56536012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).