N-(2-chloro-3-pyridinyl)-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide

C17H22ClN5OS — CID 155558586

IUPACN-(2-chloro-3-pyridinyl)-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(C)c1sc(N2CCN(C)CC2)nc1C(=O)Nc1cccnc1Cl
InChIInChI=1S/C17H22ClN5OS/c1-11(2)14-13(16(24)20-12-5-4-6-19-15(12)18)21-17(25-14)23-9-7-22(3)8-10-23/h4-6,11H,7-10H2,1-3H3,(H,20,24)
InChIKeyCPYIIDRFIFTEHM-UHFFFAOYSA-N
MW379.92 g/mol
LogP3.32
Rot. Bonds4

About N-(2-chloro-3-pyridinyl)-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide

N-(2-chloro-3-pyridinyl)-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 155558586) has the molecular formula C17H22ClN5OS and a molecular weight of 379.92 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-3-pyridinyl)-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide
PubChem CID155558586
Molecular FormulaC17H22ClN5OS
Molecular Weight379.92 g/mol
Exact Mass379.12
IUPAC NameN-(2-chloro-3-pyridinyl)-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(C)c1sc(N2CCN(C)CC2)nc1C(=O)Nc1cccnc1Cl
InChIInChI=1S/C17H22ClN5OS/c1-11(2)14-13(16(24)20-12-5-4-6-19-15(12)18)21-17(25-14)23-9-7-22(3)8-10-23/h4-6,11H,7-10H2,1-3H3,(H,20,24)
InChIKeyCPYIIDRFIFTEHM-UHFFFAOYSA-N
XLogP3.32
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.92
LogP ≤ 53.32
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-(2-chloro-3-pyridinyl)-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(2-chloro-3-pyridinyl)-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide (CID 155558586) is N-(2-chloro-3-pyridinyl)-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(2-chloro-3-pyridinyl)-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(2-chloro-3-pyridinyl)-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide is CC(C)c1sc(N2CCN(C)CC2)nc1C(=O)Nc1cccnc1Cl.
What is the InChIKey of N-(2-chloro-3-pyridinyl)-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is CPYIIDRFIFTEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5OS/c1-11(2)14-13(16(24)20-12-5-4-6-19-15(12)18)21-17(25-14)23-9-7-22(3)8-10-23/h4-6,11H,7-10H2,1-3H3,(H,20,24).
What are the key properties of N-(2-chloro-3-pyridinyl)-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide?
N-(2-chloro-3-pyridinyl)-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 379.92 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-pyridinyl)-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155558586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).