1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea

C19H23N3O2S — CID 118764759

IUPAC1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea
SMILESCc1ccc(CNC(=O)Nc2ccc(C(=O)N3CCCC3)cc2C)s1
InChIInChI=1S/C19H23N3O2S/c1-13-11-15(18(23)22-9-3-4-10-22)6-8-17(13)21-19(24)20-12-16-7-5-14(2)25-16/h5-8,11H,3-4,9-10,12H2,1-2H3,(H2,20,21,24)
InChIKeyQFJBKGXKLUKENL-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.92
Rot. Bonds4

About 1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea

1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea (PubChem CID 118764759) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea
PubChem CID118764759
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea
SMILESCc1ccc(CNC(=O)Nc2ccc(C(=O)N3CCCC3)cc2C)s1
InChIInChI=1S/C19H23N3O2S/c1-13-11-15(18(23)22-9-3-4-10-22)6-8-17(13)21-19(24)20-12-16-7-5-14(2)25-16/h5-8,11H,3-4,9-10,12H2,1-2H3,(H2,20,21,24)
InChIKeyQFJBKGXKLUKENL-UHFFFAOYSA-N
XLogP3.92
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-[(5-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid
CID 63188123
2-cyano-N-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 168521757
azocan-1-yl-[4-(ethylamino)-3-methylphenyl]methanone
CID 63209492
5-iodo-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid
CID 63111429
1-(azocan-1-yl)-2-[2-methyl-4-(pyrrolidine-1-carbonyl)anilino]ethanone
CID 71934936
1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-3-(2-pyridin-3-yloxypropyl)urea
CID 72841229
2-(methylamino)-N-[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]acetamide;hydrochloride
CID 119761416
3-methyl-4-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid
CID 62635338
N-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]pyrrolidine-3-carboxamide
CID 119759921
3-(2-methylpyrazol-3-yl)-N-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 131890072
N-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-3-pyridin-4-ylpropanamide
CID 131936206
4-(azepane-1-carbonyl)-N-(2,4-dimethylphenyl)benzamide
CID 109049129

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea?
The IUPAC name of 1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea (CID 118764759) is 1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea.
What is the SMILES notation for 1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea?
The canonical SMILES for 1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea is Cc1ccc(CNC(=O)Nc2ccc(C(=O)N3CCCC3)cc2C)s1.
What is the InChIKey of 1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea?
The InChIKey is QFJBKGXKLUKENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-13-11-15(18(23)22-9-3-4-10-22)6-8-17(13)21-19(24)20-12-16-7-5-14(2)25-16/h5-8,11H,3-4,9-10,12H2,1-2H3,(H2,20,21,24).
What are the key properties of 1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea?
1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea has a molecular weight of 357.48 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea is sourced from PubChem (CID 118764759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).