N-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide

C16H22N6OS — CID 51088887

IUPACN-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide
SMILESCc1cc(NC(=O)CCSc2nnnn2C)ccc1N1CCCC1
InChIInChI=1S/C16H22N6OS/c1-12-11-13(5-6-14(12)22-8-3-4-9-22)17-15(23)7-10-24-16-18-19-20-21(16)2/h5-6,11H,3-4,7-10H2,1-2H3,(H,17,23)
InChIKeyCYOWUJUVSVAVPE-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.24
Rot. Bonds6

About N-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide

N-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide (PubChem CID 51088887) has the molecular formula C16H22N6OS and a molecular weight of 346.46 g/mol. Its IUPAC name is N-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide
PubChem CID51088887
Molecular FormulaC16H22N6OS
Molecular Weight346.46 g/mol
Exact Mass346.16
IUPAC NameN-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide
SMILESCc1cc(NC(=O)CCSc2nnnn2C)ccc1N1CCCC1
InChIInChI=1S/C16H22N6OS/c1-12-11-13(5-6-14(12)22-8-3-4-9-22)17-15(23)7-10-24-16-18-19-20-21(16)2/h5-6,11H,3-4,7-10H2,1-2H3,(H,17,23)
InChIKeyCYOWUJUVSVAVPE-UHFFFAOYSA-N
XLogP2.24
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.24
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

2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 9380486
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 40744437
N-(3-chloro-4-morpholin-4-ylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 1295863
N-(3-methyl-4-pyrrolidin-1-ylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 22110936
N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-3-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 55964414
N-[(3,4-dimethylphenyl)carbamoyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 9445190
N-(2,3-dihydro-1H-inden-5-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2479441
2-(1-methyltetrazol-5-yl)sulfanyl-N-[7-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]naphthalen-2-yl]acetamide
CID 17325042
2-(1-methyltetrazol-5-yl)sulfanyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 9231136
N-(2-methoxy-5-methylphenyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 17387877
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 7225097
N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 86843571

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide?
The IUPAC name of N-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide (CID 51088887) is N-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide.
What is the SMILES notation for N-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide?
The canonical SMILES for N-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide is Cc1cc(NC(=O)CCSc2nnnn2C)ccc1N1CCCC1.
What is the InChIKey of N-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide?
The InChIKey is CYOWUJUVSVAVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6OS/c1-12-11-13(5-6-14(12)22-8-3-4-9-22)17-15(23)7-10-24-16-18-19-20-21(16)2/h5-6,11H,3-4,7-10H2,1-2H3,(H,17,23).
What are the key properties of N-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide?
N-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide has a molecular weight of 346.46 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide is sourced from PubChem (CID 51088887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).