(3S)-1-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide

C22H28N4O3S — CID 93305267

IUPAC(3S)-1-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide
SMILESCc1cccc(Nc2nc(C(=O)N3CCC[C@H](C(=O)NC[C@@H]4CCCO4)C3)cs2)c1
InChIInChI=1S/C22H28N4O3S/c1-15-5-2-7-17(11-15)24-22-25-19(14-30-22)21(28)26-9-3-6-16(13-26)20(27)23-12-18-8-4-10-29-18/h2,5,7,11,14,16,18H,3-4,6,8-10,12-13H2,1H3,(H,23,27)(H,24,25)/t16-,18-/m0/s1
InChIKeyHOTFQSHODVXSSD-WMZOPIPTSA-N
MW428.56 g/mol
LogP3.34
Rot. Bonds6

About (3S)-1-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide

(3S)-1-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide (PubChem CID 93305267) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is (3S)-1-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide
PubChem CID93305267
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name(3S)-1-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide
SMILESCc1cccc(Nc2nc(C(=O)N3CCC[C@H](C(=O)NC[C@@H]4CCCO4)C3)cs2)c1
InChIInChI=1S/C22H28N4O3S/c1-15-5-2-7-17(11-15)24-22-25-19(14-30-22)21(28)26-9-3-6-16(13-26)20(27)23-12-18-8-4-10-29-18/h2,5,7,11,14,16,18H,3-4,6,8-10,12-13H2,1H3,(H,23,27)(H,24,25)/t16-,18-/m0/s1
InChIKeyHOTFQSHODVXSSD-WMZOPIPTSA-N
XLogP3.34
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-1-[2-(2-methoxyanilino)-1,3-thiazole-4-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide
CID 93306736
(2R)-1-[2-(2,3-dichloroanilino)-1,3-thiazole-4-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 93306573
(3R)-1-[3-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide
CID 92729572
(3S)-N-(4-fluorophenyl)-1-[2-(3-methoxyanilino)-1,3-thiazole-4-carbonyl]piperidine-3-carboxamide
CID 93305453
ethyl (3R)-1-[2-(4-methylanilino)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
CID 41201409
(3R)-1-[2-(5-chloro-2-methylanilino)-1,3-thiazole-4-carbonyl]-N-phenylpiperidine-3-carboxamide
CID 93306855
(3R)-1-(furan-2-carbonyl)-N-[[(2R)-oxolan-2-yl]methyl]piperidine-3-carboxamide
CID 34750702
1-[4-(azepane-1-carbonyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea
CID 16948435
1-(4-fluorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
CID 18154535
(3R)-1-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]-N-propylpiperidine-3-carboxamide
CID 93305434
azepan-1-yl-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methanone
CID 35263044
1-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 42813146

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide (CID 93305267) is (3S)-1-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide is Cc1cccc(Nc2nc(C(=O)N3CCC[C@H](C(=O)NC[C@@H]4CCCO4)C3)cs2)c1.
What is the InChIKey of (3S)-1-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide?
The InChIKey is HOTFQSHODVXSSD-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-15-5-2-7-17(11-15)24-22-25-19(14-30-22)21(28)26-9-3-6-16(13-26)20(27)23-12-18-8-4-10-29-18/h2,5,7,11,14,16,18H,3-4,6,8-10,12-13H2,1H3,(H,23,27)(H,24,25)/t16-,18-/m0/s1.
What are the key properties of (3S)-1-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide?
(3S)-1-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide has a molecular weight of 428.56 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 93305267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).