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

C22H21ClN6OS — CID 162688418

IUPACN-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-4-methylpiperazine-1-carboxamide
SMILESCc1cc(-c2sc(NC(=O)N3CCN(C)CC3)nc2-c2cccc(C#N)c2)cc(Cl)n1
InChIInChI=1S/C22H21ClN6OS/c1-14-10-17(12-18(23)25-14)20-19(16-5-3-4-15(11-16)13-24)26-21(31-20)27-22(30)29-8-6-28(2)7-9-29/h3-5,10-12H,6-9H2,1-2H3,(H,26,27,30)
InChIKeyDGIONYGMQFADSE-UHFFFAOYSA-N
MW452.97 g/mol
LogP4.48
Rot. Bonds3

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

N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-4-methylpiperazine-1-carboxamide (PubChem CID 162688418) has the molecular formula C22H21ClN6OS and a molecular weight of 452.97 g/mol. Its IUPAC name is N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-4-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-4-methylpiperazine-1-carboxamide
PubChem CID162688418
Molecular FormulaC22H21ClN6OS
Molecular Weight452.97 g/mol
Exact Mass452.12
IUPAC NameN-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-4-methylpiperazine-1-carboxamide
SMILESCc1cc(-c2sc(NC(=O)N3CCN(C)CC3)nc2-c2cccc(C#N)c2)cc(Cl)n1
InChIInChI=1S/C22H21ClN6OS/c1-14-10-17(12-18(23)25-14)20-19(16-5-3-4-15(11-16)13-24)26-21(31-20)27-22(30)29-8-6-28(2)7-9-29/h3-5,10-12H,6-9H2,1-2H3,(H,26,27,30)
InChIKeyDGIONYGMQFADSE-UHFFFAOYSA-N
XLogP4.48
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.97
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-4-methylpiperazine-1-carboxamide?
The IUPAC name of N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-4-methylpiperazine-1-carboxamide (CID 162688418) is N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-4-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-4-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-4-methylpiperazine-1-carboxamide is Cc1cc(-c2sc(NC(=O)N3CCN(C)CC3)nc2-c2cccc(C#N)c2)cc(Cl)n1.
What is the InChIKey of N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-4-methylpiperazine-1-carboxamide?
The InChIKey is DGIONYGMQFADSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6OS/c1-14-10-17(12-18(23)25-14)20-19(16-5-3-4-15(11-16)13-24)26-21(31-20)27-22(30)29-8-6-28(2)7-9-29/h3-5,10-12H,6-9H2,1-2H3,(H,26,27,30).
What are the key properties of N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-4-methylpiperazine-1-carboxamide?
N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-4-methylpiperazine-1-carboxamide has a molecular weight of 452.97 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 162688418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).