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

C19H22ClN5O4S — CID 84564166

IUPACN-(4-chloro-2-nitrophenyl)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide
SMILESCc1nc(NC(=O)CN2CCCC(C(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])C2)sc1C
InChIInChI=1S/C19H22ClN5O4S/c1-11-12(2)30-19(21-11)23-17(26)10-24-7-3-4-13(9-24)18(27)22-15-6-5-14(20)8-16(15)25(28)29/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,22,27)(H,21,23,26)
InChIKeyJBTFOURKIRLMIM-UHFFFAOYSA-N
MW451.94 g/mol
LogP3.61
Rot. Bonds6

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

N-(4-chloro-2-nitrophenyl)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide (PubChem CID 84564166) has the molecular formula C19H22ClN5O4S and a molecular weight of 451.94 g/mol. Its IUPAC name is N-(4-chloro-2-nitrophenyl)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-nitrophenyl)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide
PubChem CID84564166
Molecular FormulaC19H22ClN5O4S
Molecular Weight451.94 g/mol
Exact Mass451.11
IUPAC NameN-(4-chloro-2-nitrophenyl)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide
SMILESCc1nc(NC(=O)CN2CCCC(C(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])C2)sc1C
InChIInChI=1S/C19H22ClN5O4S/c1-11-12(2)30-19(21-11)23-17(26)10-24-7-3-4-13(9-24)18(27)22-15-6-5-14(20)8-16(15)25(28)29/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,22,27)(H,21,23,26)
InChIKeyJBTFOURKIRLMIM-UHFFFAOYSA-N
XLogP3.61
TPSA117.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.94
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-chlorophenyl)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide
CID 84563615
N-(5-chloro-2-pyridinyl)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide
CID 84564177
N-(2-bromo-4-methylphenyl)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide
CID 84564176
N-(3-chloro-4-methylphenyl)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide
CID 84563684
1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(2-hydroxyphenyl)piperidine-3-carboxamide
CID 84563681
1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(2-methylphenyl)piperidine-3-carboxamide
CID 84563668
N-(2,3-dimethylphenyl)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide
CID 84563614
1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)piperidine-3-carboxamide
CID 84563692
1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-pyridin-3-ylpiperidine-3-carboxamide
CID 84564183
1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 84567078
1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(1H-indazol-6-yl)piperidine-3-carboxamide
CID 84564198
1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-3-carboxamide
CID 84563698

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-nitrophenyl)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide?
The IUPAC name of N-(4-chloro-2-nitrophenyl)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide (CID 84564166) is N-(4-chloro-2-nitrophenyl)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide.
What is the SMILES notation for N-(4-chloro-2-nitrophenyl)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide?
The canonical SMILES for N-(4-chloro-2-nitrophenyl)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide is Cc1nc(NC(=O)CN2CCCC(C(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])C2)sc1C.
What is the InChIKey of N-(4-chloro-2-nitrophenyl)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide?
The InChIKey is JBTFOURKIRLMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O4S/c1-11-12(2)30-19(21-11)23-17(26)10-24-7-3-4-13(9-24)18(27)22-15-6-5-14(20)8-16(15)25(28)29/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,22,27)(H,21,23,26).
What are the key properties of N-(4-chloro-2-nitrophenyl)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide?
N-(4-chloro-2-nitrophenyl)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide has a molecular weight of 451.94 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-nitrophenyl)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide is sourced from PubChem (CID 84564166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).