[(3S)-1-(2-propan-2-ylpyrimidine-4-carbonyl)piperidin-3-yl]-thiophen-2-ylmethanone

C18H21N3O2S — CID 126434812

IUPAC[(3S)-1-(2-propan-2-ylpyrimidine-4-carbonyl)piperidin-3-yl]-thiophen-2-ylmethanone
SMILESCC(C)c1nccc(C(=O)N2CCC[C@H](C(=O)c3cccs3)C2)n1
InChIInChI=1S/C18H21N3O2S/c1-12(2)17-19-8-7-14(20-17)18(23)21-9-3-5-13(11-21)16(22)15-6-4-10-24-15/h4,6-8,10,12-13H,3,5,9,11H2,1-2H3/t13-/m0/s1
InChIKeyKKBQPARRAUZNDA-ZDUSSCGKSA-N
MW343.45 g/mol
LogP3.40
Rot. Bonds4

About [(3S)-1-(2-propan-2-ylpyrimidine-4-carbonyl)piperidin-3-yl]-thiophen-2-ylmethanone

[(3S)-1-(2-propan-2-ylpyrimidine-4-carbonyl)piperidin-3-yl]-thiophen-2-ylmethanone (PubChem CID 126434812) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is [(3S)-1-(2-propan-2-ylpyrimidine-4-carbonyl)piperidin-3-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(3S)-1-(2-propan-2-ylpyrimidine-4-carbonyl)piperidin-3-yl]-thiophen-2-ylmethanone
PubChem CID126434812
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name[(3S)-1-(2-propan-2-ylpyrimidine-4-carbonyl)piperidin-3-yl]-thiophen-2-ylmethanone
SMILESCC(C)c1nccc(C(=O)N2CCC[C@H](C(=O)c3cccs3)C2)n1
InChIInChI=1S/C18H21N3O2S/c1-12(2)17-19-8-7-14(20-17)18(23)21-9-3-5-13(11-21)16(22)15-6-4-10-24-15/h4,6-8,10,12-13H,3,5,9,11H2,1-2H3/t13-/m0/s1
InChIKeyKKBQPARRAUZNDA-ZDUSSCGKSA-N
XLogP3.40
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S)-1-(2-propan-2-ylpyrimidine-4-carbonyl)piperidin-3-yl]-thiophen-2-ylmethanone with MolForge

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Related Compounds

[(3S)-1-[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone
CID 25386522
[1-(5-chlorofuran-2-carbonyl)piperidin-3-yl]-thiophen-2-ylmethanone
CID 74237771
(3R)-1-(thiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 858666
2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(thiophene-2-carbonyl)piperidin-1-yl]ethanone
CID 70716310
[(3R)-1-[1-(2-phenylethyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone
CID 42095787
(3R)-1-(2-propan-2-yl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylic acid
CID 99638878
[(3S)-1-[(1-propan-2-ylimidazol-2-yl)methyl]piperidin-3-yl]-thiophen-2-ylmethanone
CID 95215186
[(3R)-1-[1-(3-phenylpropyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone
CID 26393027
N-(4-propan-2-ylphenyl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 42946825
[(3S)-3-(methylamino)piperidin-1-yl]-thiophen-2-ylmethanone
CID 94475795
(3S)-N-[(2R)-4-methylpentan-2-yl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 97013445
[4-(2-methylpropyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone
CID 134034140

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(2-propan-2-ylpyrimidine-4-carbonyl)piperidin-3-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(3S)-1-(2-propan-2-ylpyrimidine-4-carbonyl)piperidin-3-yl]-thiophen-2-ylmethanone (CID 126434812) is [(3S)-1-(2-propan-2-ylpyrimidine-4-carbonyl)piperidin-3-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(3S)-1-(2-propan-2-ylpyrimidine-4-carbonyl)piperidin-3-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(3S)-1-(2-propan-2-ylpyrimidine-4-carbonyl)piperidin-3-yl]-thiophen-2-ylmethanone is CC(C)c1nccc(C(=O)N2CCC[C@H](C(=O)c3cccs3)C2)n1.
What is the InChIKey of [(3S)-1-(2-propan-2-ylpyrimidine-4-carbonyl)piperidin-3-yl]-thiophen-2-ylmethanone?
The InChIKey is KKBQPARRAUZNDA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-12(2)17-19-8-7-14(20-17)18(23)21-9-3-5-13(11-21)16(22)15-6-4-10-24-15/h4,6-8,10,12-13H,3,5,9,11H2,1-2H3/t13-/m0/s1.
What are the key properties of [(3S)-1-(2-propan-2-ylpyrimidine-4-carbonyl)piperidin-3-yl]-thiophen-2-ylmethanone?
[(3S)-1-(2-propan-2-ylpyrimidine-4-carbonyl)piperidin-3-yl]-thiophen-2-ylmethanone has a molecular weight of 343.45 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(2-propan-2-ylpyrimidine-4-carbonyl)piperidin-3-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 126434812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).