1-[2-(butylamino)-1,3-thiazole-4-carbonyl]-N-(pyridin-3-ylmethyl)piperidine-2-carboxamide

C20H27N5O2S — CID 42813442

IUPAC1-[2-(butylamino)-1,3-thiazole-4-carbonyl]-N-(pyridin-3-ylmethyl)piperidine-2-carboxamide
SMILESCCCCNc1nc(C(=O)N2CCCCC2C(=O)NCc2cccnc2)cs1
InChIInChI=1S/C20H27N5O2S/c1-2-3-10-22-20-24-16(14-28-20)19(27)25-11-5-4-8-17(25)18(26)23-13-15-7-6-9-21-12-15/h6-7,9,12,14,17H,2-5,8,10-11,13H2,1H3,(H,22,24)(H,23,26)
InChIKeySBKKXEKMRVZXGR-UHFFFAOYSA-N
MW401.54 g/mol
LogP3.06
Rot. Bonds8

About 1-[2-(butylamino)-1,3-thiazole-4-carbonyl]-N-(pyridin-3-ylmethyl)piperidine-2-carboxamide

1-[2-(butylamino)-1,3-thiazole-4-carbonyl]-N-(pyridin-3-ylmethyl)piperidine-2-carboxamide (PubChem CID 42813442) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is 1-[2-(butylamino)-1,3-thiazole-4-carbonyl]-N-(pyridin-3-ylmethyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(butylamino)-1,3-thiazole-4-carbonyl]-N-(pyridin-3-ylmethyl)piperidine-2-carboxamide
PubChem CID42813442
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC Name1-[2-(butylamino)-1,3-thiazole-4-carbonyl]-N-(pyridin-3-ylmethyl)piperidine-2-carboxamide
SMILESCCCCNc1nc(C(=O)N2CCCCC2C(=O)NCc2cccnc2)cs1
InChIInChI=1S/C20H27N5O2S/c1-2-3-10-22-20-24-16(14-28-20)19(27)25-11-5-4-8-17(25)18(26)23-13-15-7-6-9-21-12-15/h6-7,9,12,14,17H,2-5,8,10-11,13H2,1H3,(H,22,24)(H,23,26)
InChIKeySBKKXEKMRVZXGR-UHFFFAOYSA-N
XLogP3.06
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(5-chloro-2-methylanilino)-1,3-thiazole-4-carbonyl]-N-(pyridin-3-ylmethyl)piperidine-2-carboxamide
CID 46137292
1-[2-(butylamino)-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid
CID 42813693
1-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 42813186
[1-[2-(butylamino)-1,3-thiazole-4-carbonyl]piperidin-2-yl]-morpholin-4-ylmethanone
CID 42813439
(2R)-1-[2-(5-chloro-2-methylanilino)-1,3-thiazole-4-carbonyl]-N-(pyridin-4-ylmethyl)piperidine-2-carboxamide
CID 93307139
N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 78876209
(2R)-1-[2-(3-methoxyanilino)-1,3-thiazole-4-carbonyl]-N-(2-methoxyethyl)piperidine-2-carboxamide
CID 93305294
(2S)-1-[2-(3-methoxyanilino)-1,3-thiazole-4-carbonyl]-N-(2-methoxyethyl)piperidine-2-carboxamide
CID 93305293
1-[2-(4-methoxyanilino)-1,3-thiazole-4-carbonyl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 42813188
1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-pyridin-3-ylbutyl)piperidine-2-carboxamide
CID 59107691
(2S)-1-N-phenyl-2-N-(pyridin-3-ylmethyl)pyrrolidine-1,2-dicarboxamide
CID 95347813
N-(pyridin-3-ylmethyl)cyclopentanecarboxamide
CID 595870

Frequently Asked Questions

What is the IUPAC name of 1-[2-(butylamino)-1,3-thiazole-4-carbonyl]-N-(pyridin-3-ylmethyl)piperidine-2-carboxamide?
The IUPAC name of 1-[2-(butylamino)-1,3-thiazole-4-carbonyl]-N-(pyridin-3-ylmethyl)piperidine-2-carboxamide (CID 42813442) is 1-[2-(butylamino)-1,3-thiazole-4-carbonyl]-N-(pyridin-3-ylmethyl)piperidine-2-carboxamide.
What is the SMILES notation for 1-[2-(butylamino)-1,3-thiazole-4-carbonyl]-N-(pyridin-3-ylmethyl)piperidine-2-carboxamide?
The canonical SMILES for 1-[2-(butylamino)-1,3-thiazole-4-carbonyl]-N-(pyridin-3-ylmethyl)piperidine-2-carboxamide is CCCCNc1nc(C(=O)N2CCCCC2C(=O)NCc2cccnc2)cs1.
What is the InChIKey of 1-[2-(butylamino)-1,3-thiazole-4-carbonyl]-N-(pyridin-3-ylmethyl)piperidine-2-carboxamide?
The InChIKey is SBKKXEKMRVZXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-2-3-10-22-20-24-16(14-28-20)19(27)25-11-5-4-8-17(25)18(26)23-13-15-7-6-9-21-12-15/h6-7,9,12,14,17H,2-5,8,10-11,13H2,1H3,(H,22,24)(H,23,26).
What are the key properties of 1-[2-(butylamino)-1,3-thiazole-4-carbonyl]-N-(pyridin-3-ylmethyl)piperidine-2-carboxamide?
1-[2-(butylamino)-1,3-thiazole-4-carbonyl]-N-(pyridin-3-ylmethyl)piperidine-2-carboxamide has a molecular weight of 401.54 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(butylamino)-1,3-thiazole-4-carbonyl]-N-(pyridin-3-ylmethyl)piperidine-2-carboxamide is sourced from PubChem (CID 42813442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).