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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Related Compounds

2-methyl-N-[1-(2-methylpropanoyl)pyrrolidin-3-yl]propanamide
CID 159759290
2-hydroxy-N-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]-2-phenylacetamide
CID 111860346
2-cyclopropyl-2-methoxy-N-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]acetamide
CID 136547852
1-ethyl-3-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 86781218
3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-ylcarbamoylamino]propanoic acid
CID 122018657
2-amino-N-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]pentanamide;dihydrochloride
CID 119870218
1-tert-butyl-3-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]urea
CID 95051744
5-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-ylcarbamoyl]pyridine-3-carboxylic acid
CID 146137005
(2S,4S)-2-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]piperidine-4-carboxamide
CID 120645775
1-tert-butyl-3-[(3S)-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]urea
CID 95051746
2-methyl-1-[4-[1-(3-methylpyrazin-2-yl)ethylamino]piperidin-1-yl]propan-1-one
CID 102612429
3-amino-2-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]-3-phenylpropanamide
CID 119870225

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).