2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide

C23H24ClFN6O2S — CID 87538196

IUPAC2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide
SMILESCN(C)C(=O)c1cc(CN2CCN(C(=O)c3cccc(Cl)c3F)CC2)nc(Nc2nccs2)c1
InChIInChI=1S/C23H24ClFN6O2S/c1-29(2)21(32)15-12-16(27-19(13-15)28-23-26-6-11-34-23)14-30-7-9-31(10-8-30)22(33)17-4-3-5-18(24)20(17)25/h3-6,11-13H,7-10,14H2,1-2H3,(H,26,27,28)
InChIKeyYIGRXHCUGZNETD-UHFFFAOYSA-N
MW503.00 g/mol
LogP3.73
Rot. Bonds6

About 2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide

2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide (PubChem CID 87538196) has the molecular formula C23H24ClFN6O2S and a molecular weight of 503.00 g/mol. Its IUPAC name is 2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide
PubChem CID87538196
Molecular FormulaC23H24ClFN6O2S
Molecular Weight503.00 g/mol
Exact Mass502.14
IUPAC Name2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide
SMILESCN(C)C(=O)c1cc(CN2CCN(C(=O)c3cccc(Cl)c3F)CC2)nc(Nc2nccs2)c1
InChIInChI=1S/C23H24ClFN6O2S/c1-29(2)21(32)15-12-16(27-19(13-15)28-23-26-6-11-34-23)14-30-7-9-31(10-8-30)22(33)17-4-3-5-18(24)20(17)25/h3-6,11-13H,7-10,14H2,1-2H3,(H,26,27,28)
InChIKeyYIGRXHCUGZNETD-UHFFFAOYSA-N
XLogP3.73
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.00
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide?
The IUPAC name of 2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide (CID 87538196) is 2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide.
What is the SMILES notation for 2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide?
The canonical SMILES for 2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide is CN(C)C(=O)c1cc(CN2CCN(C(=O)c3cccc(Cl)c3F)CC2)nc(Nc2nccs2)c1.
What is the InChIKey of 2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide?
The InChIKey is YIGRXHCUGZNETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN6O2S/c1-29(2)21(32)15-12-16(27-19(13-15)28-23-26-6-11-34-23)14-30-7-9-31(10-8-30)22(33)17-4-3-5-18(24)20(17)25/h3-6,11-13H,7-10,14H2,1-2H3,(H,26,27,28).
What are the key properties of 2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide?
2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide has a molecular weight of 503.00 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide is sourced from PubChem (CID 87538196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).