2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide

C20H22N6OS — CID 4256953

IUPAC2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)Nc2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C20H22N6OS/c1-15-4-8-18(9-5-15)26-20(22-23-24-26)28-14-19(27)21-16-6-10-17(11-7-16)25-12-2-3-13-25/h4-11H,2-3,12-14H2,1H3,(H,21,27)
InChIKeyMURIRSDZHOWEAR-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.30
Rot. Bonds6

About 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide

2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide (PubChem CID 4256953) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
PubChem CID4256953
Molecular FormulaC20H22N6OS
Molecular Weight394.50 g/mol
Exact Mass394.16
IUPAC Name2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)Nc2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C20H22N6OS/c1-15-4-8-18(9-5-15)26-20(22-23-24-26)28-14-19(27)21-16-6-10-17(11-7-16)25-12-2-3-13-25/h4-11H,2-3,12-14H2,1H3,(H,21,27)
InChIKeyMURIRSDZHOWEAR-UHFFFAOYSA-N
XLogP3.30
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(4-Ethylphenyl)-2-[(1-methyl-1H-tetraazol-5-yl)sulfanyl]acetamide
CID 578286
N-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 702136
1-(5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]ethanone
CID 2949820
2-((5-Methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-YL)thio)-N-phenylacetamide
CID 865210
3-Phenyl-7-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2415764
N-cyclopentyl-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2096816
2-[1-(3,4-Dimethyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-phenethyl-acetamide
CID 562730
N-benzyl-2-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2974484
2-{[1-(2-fluorophenyl)-1H-tetrazol-5-yl]sulfanyl}-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 4893291
N-(2-iodophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanyl-acetamide
CID 11691481
N-(3-Acetylamino-phenyl)-2-(1-benzyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 644552
2-[1-(3,4-Dimethyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-(2-piperidin-1-yl-phenyl)-acetamide
CID 648201

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The IUPAC name of 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide (CID 4256953) is 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide is Cc1ccc(-n2nnnc2SCC(=O)Nc2ccc(N3CCCC3)cc2)cc1.
What is the InChIKey of 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The InChIKey is MURIRSDZHOWEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6OS/c1-15-4-8-18(9-5-15)26-20(22-23-24-26)28-14-19(27)21-16-6-10-17(11-7-16)25-12-2-3-13-25/h4-11H,2-3,12-14H2,1H3,(H,21,27).
What are the key properties of 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide?
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide has a molecular weight of 394.50 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide is sourced from PubChem (CID 4256953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).