N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]pyrrolidine-3-carboxamide

C15H18N4OS — CID 119759537

IUPACN-[2-(1-methylimidazol-2-yl)sulfanylphenyl]pyrrolidine-3-carboxamide
SMILESCn1ccnc1Sc1ccccc1NC(=O)C1CCNC1
InChIInChI=1S/C15H18N4OS/c1-19-9-8-17-15(19)21-13-5-3-2-4-12(13)18-14(20)11-6-7-16-10-11/h2-5,8-9,11,16H,6-7,10H2,1H3,(H,18,20)
InChIKeyUGLPWLXLYYGESG-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.12
Rot. Bonds4

About N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]pyrrolidine-3-carboxamide

N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]pyrrolidine-3-carboxamide (PubChem CID 119759537) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(1-methylimidazol-2-yl)sulfanylphenyl]pyrrolidine-3-carboxamide
PubChem CID119759537
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC NameN-[2-(1-methylimidazol-2-yl)sulfanylphenyl]pyrrolidine-3-carboxamide
SMILESCn1ccnc1Sc1ccccc1NC(=O)C1CCNC1
InChIInChI=1S/C15H18N4OS/c1-19-9-8-17-15(19)21-13-5-3-2-4-12(13)18-14(20)11-6-7-16-10-11/h2-5,8-9,11,16H,6-7,10H2,1H3,(H,18,20)
InChIKeyUGLPWLXLYYGESG-UHFFFAOYSA-N
XLogP2.12
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-fluoro-2-(1-methylimidazol-2-yl)sulfanylphenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119759560
N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-3-piperidin-3-ylbutanamide
CID 119759521
N-(2-methylsulfanylphenyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119674755
(3R,4S)-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120929059
N-(2-propan-2-ylsulfanylphenyl)pyrrolidine-3-carboxamide
CID 119798016
N-(2-propan-2-ylsulfanylphenyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119798015
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119691939
(3R)-N-(2-methylphenyl)pyrrolidine-3-carboxamide
CID 94915623
3-amino-N-[5-fluoro-2-(1-methylimidazol-2-yl)sulfanylphenyl]cyclopentane-1-carboxamide
CID 119759543
N-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolidine-3-carboxamide
CID 63007220
N-(2-methylsulfanylphenyl)piperidine-4-carboxamide;hydrochloride
CID 119263530
N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)pyrrolidine-3-carboxamide
CID 119766390

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]pyrrolidine-3-carboxamide (CID 119759537) is N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]pyrrolidine-3-carboxamide is Cn1ccnc1Sc1ccccc1NC(=O)C1CCNC1.
What is the InChIKey of N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]pyrrolidine-3-carboxamide?
The InChIKey is UGLPWLXLYYGESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-19-9-8-17-15(19)21-13-5-3-2-4-12(13)18-14(20)11-6-7-16-10-11/h2-5,8-9,11,16H,6-7,10H2,1H3,(H,18,20).
What are the key properties of N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]pyrrolidine-3-carboxamide?
N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]pyrrolidine-3-carboxamide has a molecular weight of 302.40 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 119759537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).