(3S)-N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-3-nitropiperazine-1-carboxamide

C21H18ClN7O3S — CID 162688246

IUPAC(3S)-N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-3-nitropiperazine-1-carboxamide
SMILESCc1cc(-c2sc(NC(=O)N3CCN[C@@H]([N+](=O)[O-])C3)nc2-c2cccc(C#N)c2)cc(Cl)n1
InChIInChI=1S/C21H18ClN7O3S/c1-12-7-15(9-16(22)25-12)19-18(14-4-2-3-13(8-14)10-23)26-20(33-19)27-21(30)28-6-5-24-17(11-28)29(31)32/h2-4,7-9,17,24H,5-6,11H2,1H3,(H,26,27,30)/t17-/m0/s1
InChIKeyRDWNHQGFSORXFT-KRWDZBQOSA-N
MW483.94 g/mol
LogP3.75
Rot. Bonds4

About (3S)-N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-3-nitropiperazine-1-carboxamide

(3S)-N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-3-nitropiperazine-1-carboxamide (PubChem CID 162688246) has the molecular formula C21H18ClN7O3S and a molecular weight of 483.94 g/mol. Its IUPAC name is (3S)-N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-3-nitropiperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-3-nitropiperazine-1-carboxamide
PubChem CID162688246
Molecular FormulaC21H18ClN7O3S
Molecular Weight483.94 g/mol
Exact Mass483.09
IUPAC Name(3S)-N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-3-nitropiperazine-1-carboxamide
SMILESCc1cc(-c2sc(NC(=O)N3CCN[C@@H]([N+](=O)[O-])C3)nc2-c2cccc(C#N)c2)cc(Cl)n1
InChIInChI=1S/C21H18ClN7O3S/c1-12-7-15(9-16(22)25-12)19-18(14-4-2-3-13(8-14)10-23)26-20(33-19)27-21(30)28-6-5-24-17(11-28)29(31)32/h2-4,7-9,17,24H,5-6,11H2,1H3,(H,26,27,30)/t17-/m0/s1
InChIKeyRDWNHQGFSORXFT-KRWDZBQOSA-N
XLogP3.75
TPSA137.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.94
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)piperazine-1-carboxamide
CID 162688260
N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
CID 162688237
(3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3,5-dimethylpiperazine-1-carboxamide
CID 166959531
N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 169060246
(3aS,6aR)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carboxamide
CID 162688125
N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide
CID 169060197
N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-(2-oxoimidazolidin-1-yl)piperidine-1-carboxamide
CID 162688127
N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-sulfamoylpiperazine-1-carboxamide
CID 162688189
(8aS)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide;formic acid
CID 169428836
N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-1,4-diazabicyclo[3.2.1]octane-4-carboxamide
CID 162688234
(1S,4S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 162688343
(2R,6R)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-2,6-dimethylpiperazine-1-carboxamide
CID 169002941

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-3-nitropiperazine-1-carboxamide?
The IUPAC name of (3S)-N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-3-nitropiperazine-1-carboxamide (CID 162688246) is (3S)-N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-3-nitropiperazine-1-carboxamide.
What is the SMILES notation for (3S)-N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-3-nitropiperazine-1-carboxamide?
The canonical SMILES for (3S)-N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-3-nitropiperazine-1-carboxamide is Cc1cc(-c2sc(NC(=O)N3CCN[C@@H]([N+](=O)[O-])C3)nc2-c2cccc(C#N)c2)cc(Cl)n1.
What is the InChIKey of (3S)-N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-3-nitropiperazine-1-carboxamide?
The InChIKey is RDWNHQGFSORXFT-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H18ClN7O3S/c1-12-7-15(9-16(22)25-12)19-18(14-4-2-3-13(8-14)10-23)26-20(33-19)27-21(30)28-6-5-24-17(11-28)29(31)32/h2-4,7-9,17,24H,5-6,11H2,1H3,(H,26,27,30)/t17-/m0/s1.
What are the key properties of (3S)-N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-3-nitropiperazine-1-carboxamide?
(3S)-N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-3-nitropiperazine-1-carboxamide has a molecular weight of 483.94 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-3-nitropiperazine-1-carboxamide is sourced from PubChem (CID 162688246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).