1-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea

C16H26N4O2S — CID 97227049

IUPAC1-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea
SMILESCc1cnc(C(C)(C)NC(=O)N[C@@H]2CCN(C(=O)C(C)C)C2)s1
InChIInChI=1S/C16H26N4O2S/c1-10(2)13(21)20-7-6-12(9-20)18-15(22)19-16(4,5)14-17-8-11(3)23-14/h8,10,12H,6-7,9H2,1-5H3,(H2,18,19,22)/t12-/m1/s1
InChIKeyQHPJSJMHDJEYRP-GFCCVEGCSA-N
MW338.48 g/mol
LogP2.24
Rot. Bonds4

About 1-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea

1-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea (PubChem CID 97227049) has the molecular formula C16H26N4O2S and a molecular weight of 338.48 g/mol. Its IUPAC name is 1-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea
PubChem CID97227049
Molecular FormulaC16H26N4O2S
Molecular Weight338.48 g/mol
Exact Mass338.18
IUPAC Name1-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea
SMILESCc1cnc(C(C)(C)NC(=O)N[C@@H]2CCN(C(=O)C(C)C)C2)s1
InChIInChI=1S/C16H26N4O2S/c1-10(2)13(21)20-7-6-12(9-20)18-15(22)19-16(4,5)14-17-8-11(3)23-14/h8,10,12H,6-7,9H2,1-5H3,(H2,18,19,22)/t12-/m1/s1
InChIKeyQHPJSJMHDJEYRP-GFCCVEGCSA-N
XLogP2.24
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea?
The IUPAC name of 1-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea (CID 97227049) is 1-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea.
What is the SMILES notation for 1-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea?
The canonical SMILES for 1-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea is Cc1cnc(C(C)(C)NC(=O)N[C@@H]2CCN(C(=O)C(C)C)C2)s1.
What is the InChIKey of 1-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea?
The InChIKey is QHPJSJMHDJEYRP-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H26N4O2S/c1-10(2)13(21)20-7-6-12(9-20)18-15(22)19-16(4,5)14-17-8-11(3)23-14/h8,10,12H,6-7,9H2,1-5H3,(H2,18,19,22)/t12-/m1/s1.
What are the key properties of 1-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea?
1-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea has a molecular weight of 338.48 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea is sourced from PubChem (CID 97227049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).