N-(3-methylsulfanylphenyl)-3-pyrrolidin-1-ylazetidine-1-carboxamide

C15H21N3OS — CID 23139938

IUPACN-(3-methylsulfanylphenyl)-3-pyrrolidin-1-ylazetidine-1-carboxamide
SMILESCSc1cccc(NC(=O)N2CC(N3CCCC3)C2)c1
InChIInChI=1S/C15H21N3OS/c1-20-14-6-4-5-12(9-14)16-15(19)18-10-13(11-18)17-7-2-3-8-17/h4-6,9,13H,2-3,7-8,10-11H2,1H3,(H,16,19)
InChIKeyAHKQZZSOHCCZRV-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.72
Rot. Bonds3

About N-(3-methylsulfanylphenyl)-3-pyrrolidin-1-ylazetidine-1-carboxamide

N-(3-methylsulfanylphenyl)-3-pyrrolidin-1-ylazetidine-1-carboxamide (PubChem CID 23139938) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-3-pyrrolidin-1-ylazetidine-1-carboxamide.

Molecular Properties

Compound NameN-(3-methylsulfanylphenyl)-3-pyrrolidin-1-ylazetidine-1-carboxamide
PubChem CID23139938
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC NameN-(3-methylsulfanylphenyl)-3-pyrrolidin-1-ylazetidine-1-carboxamide
SMILESCSc1cccc(NC(=O)N2CC(N3CCCC3)C2)c1
InChIInChI=1S/C15H21N3OS/c1-20-14-6-4-5-12(9-14)16-15(19)18-10-13(11-18)17-7-2-3-8-17/h4-6,9,13H,2-3,7-8,10-11H2,1H3,(H,16,19)
InChIKeyAHKQZZSOHCCZRV-UHFFFAOYSA-N
XLogP2.72
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-benzylpiperidin-1-yl)-N-(3-methylsulfanylphenyl)azetidine-1-carboxamide
CID 23140490
(3R)-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81121226
1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318366
(3S)-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81125642
N-phenyl-3-pyrrolidin-1-ylazetidine-1-carboxamide
CID 23140407
4-methyl-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 63123386
3-(2-methoxybenzoyl)-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide
CID 45228536
N-[3-(4-fluorophenyl)phenyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide
CID 72931917
(3R)-N-[3-[(2-methoxyacetyl)amino]phenyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide
CID 95167995
2-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-2-yl]acetic acid
CID 61181332
3-(azepan-1-yl)-N-(3,5-dichlorophenyl)azetidine-1-carboxamide
CID 67082547
4-(2-methyl-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide
CID 53184269

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylphenyl)-3-pyrrolidin-1-ylazetidine-1-carboxamide?
The IUPAC name of N-(3-methylsulfanylphenyl)-3-pyrrolidin-1-ylazetidine-1-carboxamide (CID 23139938) is N-(3-methylsulfanylphenyl)-3-pyrrolidin-1-ylazetidine-1-carboxamide.
What is the SMILES notation for N-(3-methylsulfanylphenyl)-3-pyrrolidin-1-ylazetidine-1-carboxamide?
The canonical SMILES for N-(3-methylsulfanylphenyl)-3-pyrrolidin-1-ylazetidine-1-carboxamide is CSc1cccc(NC(=O)N2CC(N3CCCC3)C2)c1.
What is the InChIKey of N-(3-methylsulfanylphenyl)-3-pyrrolidin-1-ylazetidine-1-carboxamide?
The InChIKey is AHKQZZSOHCCZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-20-14-6-4-5-12(9-14)16-15(19)18-10-13(11-18)17-7-2-3-8-17/h4-6,9,13H,2-3,7-8,10-11H2,1H3,(H,16,19).
What are the key properties of N-(3-methylsulfanylphenyl)-3-pyrrolidin-1-ylazetidine-1-carboxamide?
N-(3-methylsulfanylphenyl)-3-pyrrolidin-1-ylazetidine-1-carboxamide has a molecular weight of 291.42 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylphenyl)-3-pyrrolidin-1-ylazetidine-1-carboxamide is sourced from PubChem (CID 23139938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).