1-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[(3S)-1-phenylpyrrolidin-3-yl]urea

C17H22N4OS — CID 95614224

IUPAC1-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[(3S)-1-phenylpyrrolidin-3-yl]urea
SMILESCc1csc([C@@H](C)NC(=O)N[C@H]2CCN(c3ccccc3)C2)n1
InChIInChI=1S/C17H22N4OS/c1-12-11-23-16(18-12)13(2)19-17(22)20-14-8-9-21(10-14)15-6-4-3-5-7-15/h3-7,11,13-14H,8-10H2,1-2H3,(H2,19,20,22)/t13-,14+/m1/s1
InChIKeyVSDGQKZHURGSEN-KGLIPLIRSA-N
MW330.46 g/mol
LogP3.09
Rot. Bonds4

About 1-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[(3S)-1-phenylpyrrolidin-3-yl]urea

1-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[(3S)-1-phenylpyrrolidin-3-yl]urea (PubChem CID 95614224) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 1-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[(3S)-1-phenylpyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[(3S)-1-phenylpyrrolidin-3-yl]urea
PubChem CID95614224
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name1-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[(3S)-1-phenylpyrrolidin-3-yl]urea
SMILESCc1csc([C@@H](C)NC(=O)N[C@H]2CCN(c3ccccc3)C2)n1
InChIInChI=1S/C17H22N4OS/c1-12-11-23-16(18-12)13(2)19-17(22)20-14-8-9-21(10-14)15-6-4-3-5-7-15/h3-7,11,13-14H,8-10H2,1-2H3,(H2,19,20,22)/t13-,14+/m1/s1
InChIKeyVSDGQKZHURGSEN-KGLIPLIRSA-N
XLogP3.09
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 ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[(3S)-1-phenylpyrrolidin-3-yl]urea?
The IUPAC name of 1-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[(3S)-1-phenylpyrrolidin-3-yl]urea (CID 95614224) is 1-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[(3S)-1-phenylpyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[(3S)-1-phenylpyrrolidin-3-yl]urea?
The canonical SMILES for 1-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[(3S)-1-phenylpyrrolidin-3-yl]urea is Cc1csc([C@@H](C)NC(=O)N[C@H]2CCN(c3ccccc3)C2)n1.
What is the InChIKey of 1-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[(3S)-1-phenylpyrrolidin-3-yl]urea?
The InChIKey is VSDGQKZHURGSEN-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-12-11-23-16(18-12)13(2)19-17(22)20-14-8-9-21(10-14)15-6-4-3-5-7-15/h3-7,11,13-14H,8-10H2,1-2H3,(H2,19,20,22)/t13-,14+/m1/s1.
What are the key properties of 1-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[(3S)-1-phenylpyrrolidin-3-yl]urea?
1-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[(3S)-1-phenylpyrrolidin-3-yl]urea has a molecular weight of 330.46 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[(3S)-1-phenylpyrrolidin-3-yl]urea is sourced from PubChem (CID 95614224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).