1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-imidazol-1-ylpropyl)piperidine-3-carboxamide

C19H28N6O2S — CID 84567123

IUPAC1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-imidazol-1-ylpropyl)piperidine-3-carboxamide
SMILESCc1nc(NC(=O)CN2CCCC(C(=O)NCCCn3ccnc3)C2)sc1C
InChIInChI=1S/C19H28N6O2S/c1-14-15(2)28-19(22-14)23-17(26)12-25-8-3-5-16(11-25)18(27)21-6-4-9-24-10-7-20-13-24/h7,10,13,16H,3-6,8-9,11-12H2,1-2H3,(H,21,27)(H,22,23,26)
InChIKeyPYVATNSMWAJFDF-UHFFFAOYSA-N
MW404.54 g/mol
LogP1.81
Rot. Bonds8

About 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-imidazol-1-ylpropyl)piperidine-3-carboxamide

1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-imidazol-1-ylpropyl)piperidine-3-carboxamide (PubChem CID 84567123) has the molecular formula C19H28N6O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-imidazol-1-ylpropyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-imidazol-1-ylpropyl)piperidine-3-carboxamide
PubChem CID84567123
Molecular FormulaC19H28N6O2S
Molecular Weight404.54 g/mol
Exact Mass404.20
IUPAC Name1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-imidazol-1-ylpropyl)piperidine-3-carboxamide
SMILESCc1nc(NC(=O)CN2CCCC(C(=O)NCCCn3ccnc3)C2)sc1C
InChIInChI=1S/C19H28N6O2S/c1-14-15(2)28-19(22-14)23-17(26)12-25-8-3-5-16(11-25)18(27)21-6-4-9-24-10-7-20-13-24/h7,10,13,16H,3-6,8-9,11-12H2,1-2H3,(H,21,27)(H,22,23,26)
InChIKeyPYVATNSMWAJFDF-UHFFFAOYSA-N
XLogP1.81
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-imidazol-1-ylpropyl)piperidine-3-carboxamide?
The IUPAC name of 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-imidazol-1-ylpropyl)piperidine-3-carboxamide (CID 84567123) is 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-imidazol-1-ylpropyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-imidazol-1-ylpropyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-imidazol-1-ylpropyl)piperidine-3-carboxamide is Cc1nc(NC(=O)CN2CCCC(C(=O)NCCCn3ccnc3)C2)sc1C.
What is the InChIKey of 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-imidazol-1-ylpropyl)piperidine-3-carboxamide?
The InChIKey is PYVATNSMWAJFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O2S/c1-14-15(2)28-19(22-14)23-17(26)12-25-8-3-5-16(11-25)18(27)21-6-4-9-24-10-7-20-13-24/h7,10,13,16H,3-6,8-9,11-12H2,1-2H3,(H,21,27)(H,22,23,26).
What are the key properties of 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-imidazol-1-ylpropyl)piperidine-3-carboxamide?
1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-imidazol-1-ylpropyl)piperidine-3-carboxamide has a molecular weight of 404.54 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-imidazol-1-ylpropyl)piperidine-3-carboxamide is sourced from PubChem (CID 84567123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).