1-(3,4-dimethylphenyl)-3-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea

C17H22N4OS — CID 99874691

IUPAC1-(3,4-dimethylphenyl)-3-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea
SMILESCc1ccc(NC(=O)NC[C@H]2CCCN2c2nccs2)cc1C
InChIInChI=1S/C17H22N4OS/c1-12-5-6-14(10-13(12)2)20-16(22)19-11-15-4-3-8-21(15)17-18-7-9-23-17/h5-7,9-10,15H,3-4,8,11H2,1-2H3,(H2,19,20,22)/t15-/m1/s1
InChIKeyXAXSHOHUKCJXCA-OAHLLOKOSA-N
MW330.46 g/mol
LogP3.55
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-3-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea

1-(3,4-dimethylphenyl)-3-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea (PubChem CID 99874691) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea
PubChem CID99874691
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name1-(3,4-dimethylphenyl)-3-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea
SMILESCc1ccc(NC(=O)NC[C@H]2CCCN2c2nccs2)cc1C
InChIInChI=1S/C17H22N4OS/c1-12-5-6-14(10-13(12)2)20-16(22)19-11-15-4-3-8-21(15)17-18-7-9-23-17/h5-7,9-10,15H,3-4,8,11H2,1-2H3,(H2,19,20,22)/t15-/m1/s1
InChIKeyXAXSHOHUKCJXCA-OAHLLOKOSA-N
XLogP3.55
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Methylphenyl)-3-(1,3-thiazol-2-yl)urea
CID 324089
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CID 23654345
N-(4-tert-Butylphenyl)-1-(thiazol-2-yl)-1,2,3,6-tetrahydropyridine-4-carboxamide
CID 44580003
N-(2',6-Dimethyl[1,1'-Biphenyl]-3-Yl)-1,3-Thiazol-2-Amine
CID 119057482
1-(4-ethylphenyl)-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 648907
N-Cyclopentylcarbamoylmethyl-N-(2,4-dimethyl-phenyl)-N'-thiazol-2-yl-succinamide
CID 3205389
N-Cyclopentylcarbamoylmethyl-N-(2,5-dimethyl-phenyl)-N'-thiazol-2-yl-succinamide
CID 3205390
N-Cyclopentylcarbamoylmethyl-N-(3,4-dimethyl-phenyl)-N'-thiazol-2-yl-succinamide
CID 3205391
N-(Isopropylcarbamoyl-methyl)-N'-thiazol-2-yl-N-m-tolyl-succinamide
CID 3205462
N-(2,3-Dimethyl-phenyl)-N-[(1,1-dimethyl-propylcarbamoyl)-methyl]-N'-thiazol-2-yl-succinamide
CID 3205564
(3R,4S)-1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]pyrrolidin-3-amine
CID 137657149
TRPV1 antagonist 3
CID 163322232

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea (CID 99874691) is 1-(3,4-dimethylphenyl)-3-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea is Cc1ccc(NC(=O)NC[C@H]2CCCN2c2nccs2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea?
The InChIKey is XAXSHOHUKCJXCA-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-12-5-6-14(10-13(12)2)20-16(22)19-11-15-4-3-8-21(15)17-18-7-9-23-17/h5-7,9-10,15H,3-4,8,11H2,1-2H3,(H2,19,20,22)/t15-/m1/s1.
What are the key properties of 1-(3,4-dimethylphenyl)-3-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea?
1-(3,4-dimethylphenyl)-3-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea has a molecular weight of 330.46 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea is sourced from PubChem (CID 99874691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).