[4-(2-methylsulfanylimidazol-1-yl)phenyl]-[(2S)-2-propan-2-ylpyrrolidin-1-yl]methanone

C18H23N3OS — CID 97201601

IUPAC[4-(2-methylsulfanylimidazol-1-yl)phenyl]-[(2S)-2-propan-2-ylpyrrolidin-1-yl]methanone
SMILESCSc1nccn1-c1ccc(C(=O)N2CCC[C@H]2C(C)C)cc1
InChIInChI=1S/C18H23N3OS/c1-13(2)16-5-4-11-21(16)17(22)14-6-8-15(9-7-14)20-12-10-19-18(20)23-3/h6-10,12-13,16H,4-5,11H2,1-3H3/t16-/m0/s1
InChIKeyURDSUHSLSMTRRM-INIZCTEOSA-N
MW329.47 g/mol
LogP3.85
Rot. Bonds4

About [4-(2-methylsulfanylimidazol-1-yl)phenyl]-[(2S)-2-propan-2-ylpyrrolidin-1-yl]methanone

[4-(2-methylsulfanylimidazol-1-yl)phenyl]-[(2S)-2-propan-2-ylpyrrolidin-1-yl]methanone (PubChem CID 97201601) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is [4-(2-methylsulfanylimidazol-1-yl)phenyl]-[(2S)-2-propan-2-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(2-methylsulfanylimidazol-1-yl)phenyl]-[(2S)-2-propan-2-ylpyrrolidin-1-yl]methanone
PubChem CID97201601
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name[4-(2-methylsulfanylimidazol-1-yl)phenyl]-[(2S)-2-propan-2-ylpyrrolidin-1-yl]methanone
SMILESCSc1nccn1-c1ccc(C(=O)N2CCC[C@H]2C(C)C)cc1
InChIInChI=1S/C18H23N3OS/c1-13(2)16-5-4-11-21(16)17(22)14-6-8-15(9-7-14)20-12-10-19-18(20)23-3/h6-10,12-13,16H,4-5,11H2,1-3H3/t16-/m0/s1
InChIKeyURDSUHSLSMTRRM-INIZCTEOSA-N
XLogP3.85
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(dimethylamino)phenyl]-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 110744503
(2-bromo-4-pyridinyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 103754939
[3-(2-methylsulfanylimidazol-1-yl)phenyl]-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 86935515
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-(2-methylsulfanylimidazol-1-yl)benzamide
CID 55959686
(2-amino-3-fluoro-4-pyridinyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 105386742
(5-bromo-2-pyridinyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 62998965
(3-hydroxy-4-pyridinyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 81443348
[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
CID 124689263
N-(3-hydroxypropyl)-4-(2-methylsulfanylimidazol-1-yl)benzamide
CID 78887793
[(2S)-2-propan-2-ylpyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 129369364
4-(2-methylsulfanylimidazol-1-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]benzamide
CID 55777798
CID 90851431
CID 90851431

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylsulfanylimidazol-1-yl)phenyl]-[(2S)-2-propan-2-ylpyrrolidin-1-yl]methanone?
The IUPAC name of [4-(2-methylsulfanylimidazol-1-yl)phenyl]-[(2S)-2-propan-2-ylpyrrolidin-1-yl]methanone (CID 97201601) is [4-(2-methylsulfanylimidazol-1-yl)phenyl]-[(2S)-2-propan-2-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(2-methylsulfanylimidazol-1-yl)phenyl]-[(2S)-2-propan-2-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(2-methylsulfanylimidazol-1-yl)phenyl]-[(2S)-2-propan-2-ylpyrrolidin-1-yl]methanone is CSc1nccn1-c1ccc(C(=O)N2CCC[C@H]2C(C)C)cc1.
What is the InChIKey of [4-(2-methylsulfanylimidazol-1-yl)phenyl]-[(2S)-2-propan-2-ylpyrrolidin-1-yl]methanone?
The InChIKey is URDSUHSLSMTRRM-INIZCTEOSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-13(2)16-5-4-11-21(16)17(22)14-6-8-15(9-7-14)20-12-10-19-18(20)23-3/h6-10,12-13,16H,4-5,11H2,1-3H3/t16-/m0/s1.
What are the key properties of [4-(2-methylsulfanylimidazol-1-yl)phenyl]-[(2S)-2-propan-2-ylpyrrolidin-1-yl]methanone?
[4-(2-methylsulfanylimidazol-1-yl)phenyl]-[(2S)-2-propan-2-ylpyrrolidin-1-yl]methanone has a molecular weight of 329.47 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylsulfanylimidazol-1-yl)phenyl]-[(2S)-2-propan-2-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 97201601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).