N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide

C21H24N4O2S — CID 75833810

IUPACN-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
SMILESCOc1ccccc1C(NC(=O)N1CCCC1c1cccs1)c1nccn1C
InChIInChI=1S/C21H24N4O2S/c1-24-13-11-22-20(24)19(15-7-3-4-9-17(15)27-2)23-21(26)25-12-5-8-16(25)18-10-6-14-28-18/h3-4,6-7,9-11,13-14,16,19H,5,8,12H2,1-2H3,(H,23,26)
InChIKeyPNOCLGVPZASOLW-UHFFFAOYSA-N
MW396.52 g/mol
LogP4.13
Rot. Bonds5

About N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide

N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide (PubChem CID 75833810) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
PubChem CID75833810
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC NameN-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
SMILESCOc1ccccc1C(NC(=O)N1CCCC1c1cccs1)c1nccn1C
InChIInChI=1S/C21H24N4O2S/c1-24-13-11-22-20(24)19(15-7-3-4-9-17(15)27-2)23-21(26)25-12-5-8-16(25)18-10-6-14-28-18/h3-4,6-7,9-11,13-14,16,19H,5,8,12H2,1-2H3,(H,23,26)
InChIKeyPNOCLGVPZASOLW-UHFFFAOYSA-N
XLogP4.13
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclooctyl-3-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 55597981
2-cyclopentyl-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 47014735
3-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-1-(2-oxo-1-phenylpiperidin-3-yl)urea
CID 86960417
N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 55556505
1-cyclopropyl-1-(2-hydroxyethyl)-3-[(R)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 94030272
N-[(R)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 25388797
3-(carbamoylamino)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-thiophen-2-ylpropanamide
CID 55539932
(2S)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 94120095
1,1-diethyl-3-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 110219057
1-benzyl-1-cyclopropyl-3-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 55793501
N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2R)-oxolan-2-yl]propanamide
CID 94092667
(2R)-N-(6-methoxy-3-pyridinyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 94028395

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide?
The IUPAC name of N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide (CID 75833810) is N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide.
What is the SMILES notation for N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide?
The canonical SMILES for N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide is COc1ccccc1C(NC(=O)N1CCCC1c1cccs1)c1nccn1C.
What is the InChIKey of N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide?
The InChIKey is PNOCLGVPZASOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-24-13-11-22-20(24)19(15-7-3-4-9-17(15)27-2)23-21(26)25-12-5-8-16(25)18-10-6-14-28-18/h3-4,6-7,9-11,13-14,16,19H,5,8,12H2,1-2H3,(H,23,26).
What are the key properties of N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide?
N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide has a molecular weight of 396.52 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide is sourced from PubChem (CID 75833810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).