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

C18H22ClFN4OS — CID 155548380

IUPACN-(2-chloro-4-fluorophenyl)-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(C)c1sc(N2CCN(C)CC2)nc1C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C18H22ClFN4OS/c1-11(2)16-15(17(25)21-14-5-4-12(20)10-13(14)19)22-18(26-16)24-8-6-23(3)7-9-24/h4-5,10-11H,6-9H2,1-3H3,(H,21,25)
InChIKeyRWEYRAILMRXFKJ-UHFFFAOYSA-N
MW396.92 g/mol
LogP4.06
Rot. Bonds4

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

N-(2-chloro-4-fluorophenyl)-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 155548380) has the molecular formula C18H22ClFN4OS and a molecular weight of 396.92 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide
PubChem CID155548380
Molecular FormulaC18H22ClFN4OS
Molecular Weight396.92 g/mol
Exact Mass396.12
IUPAC NameN-(2-chloro-4-fluorophenyl)-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(C)c1sc(N2CCN(C)CC2)nc1C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C18H22ClFN4OS/c1-11(2)16-15(17(25)21-14-5-4-12(20)10-13(14)19)22-18(26-16)24-8-6-23(3)7-9-24/h4-5,10-11H,6-9H2,1-3H3,(H,21,25)
InChIKeyRWEYRAILMRXFKJ-UHFFFAOYSA-N
XLogP4.06
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide (CID 155548380) is N-(2-chloro-4-fluorophenyl)-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide is CC(C)c1sc(N2CCN(C)CC2)nc1C(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is RWEYRAILMRXFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN4OS/c1-11(2)16-15(17(25)21-14-5-4-12(20)10-13(14)19)22-18(26-16)24-8-6-23(3)7-9-24/h4-5,10-11H,6-9H2,1-3H3,(H,21,25).
What are the key properties of N-(2-chloro-4-fluorophenyl)-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide?
N-(2-chloro-4-fluorophenyl)-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 396.92 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155548380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).