4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-methyl-N-(6-piperazin-1-yl-1,3-benzothiazol-2-yl)pyridine-3-carboxamide

C25H24F2N6O2S — CID 176910710

IUPAC4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-methyl-N-(6-piperazin-1-yl-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
SMILESCOc1cnc(C(F)F)cc1-c1cc(C)ncc1C(=O)Nc1nc2ccc(N3CCNCC3)cc2s1
InChIInChI=1S/C25H24F2N6O2S/c1-14-9-16(17-11-20(23(26)27)30-13-21(17)35-2)18(12-29-14)24(34)32-25-31-19-4-3-15(10-22(19)36-25)33-7-5-28-6-8-33/h3-4,9-13,23,28H,5-8H2,1-2H3,(H,31,32,34)
InChIKeyQTLRRLVZQNFWFZ-UHFFFAOYSA-N
MW510.57 g/mol
LogP4.67
Rot. Bonds6

About 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-methyl-N-(6-piperazin-1-yl-1,3-benzothiazol-2-yl)pyridine-3-carboxamide

4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-methyl-N-(6-piperazin-1-yl-1,3-benzothiazol-2-yl)pyridine-3-carboxamide (PubChem CID 176910710) has the molecular formula C25H24F2N6O2S and a molecular weight of 510.57 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-methyl-N-(6-piperazin-1-yl-1,3-benzothiazol-2-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-methyl-N-(6-piperazin-1-yl-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
PubChem CID176910710
Molecular FormulaC25H24F2N6O2S
Molecular Weight510.57 g/mol
Exact Mass510.16
IUPAC Name4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-methyl-N-(6-piperazin-1-yl-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
SMILESCOc1cnc(C(F)F)cc1-c1cc(C)ncc1C(=O)Nc1nc2ccc(N3CCNCC3)cc2s1
InChIInChI=1S/C25H24F2N6O2S/c1-14-9-16(17-11-20(23(26)27)30-13-21(17)35-2)18(12-29-14)24(34)32-25-31-19-4-3-15(10-22(19)36-25)33-7-5-28-6-8-33/h3-4,9-13,23,28H,5-8H2,1-2H3,(H,31,32,34)
InChIKeyQTLRRLVZQNFWFZ-UHFFFAOYSA-N
XLogP4.67
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-methyl-N-(6-piperazin-1-yl-1,3-benzothiazol-2-yl)pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-methyl-N-(6-piperazin-1-yl-1,3-benzothiazol-2-yl)pyridine-3-carboxamide?
The IUPAC name of 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-methyl-N-(6-piperazin-1-yl-1,3-benzothiazol-2-yl)pyridine-3-carboxamide (CID 176910710) is 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-methyl-N-(6-piperazin-1-yl-1,3-benzothiazol-2-yl)pyridine-3-carboxamide.
What is the SMILES notation for 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-methyl-N-(6-piperazin-1-yl-1,3-benzothiazol-2-yl)pyridine-3-carboxamide?
The canonical SMILES for 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-methyl-N-(6-piperazin-1-yl-1,3-benzothiazol-2-yl)pyridine-3-carboxamide is COc1cnc(C(F)F)cc1-c1cc(C)ncc1C(=O)Nc1nc2ccc(N3CCNCC3)cc2s1.
What is the InChIKey of 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-methyl-N-(6-piperazin-1-yl-1,3-benzothiazol-2-yl)pyridine-3-carboxamide?
The InChIKey is QTLRRLVZQNFWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6O2S/c1-14-9-16(17-11-20(23(26)27)30-13-21(17)35-2)18(12-29-14)24(34)32-25-31-19-4-3-15(10-22(19)36-25)33-7-5-28-6-8-33/h3-4,9-13,23,28H,5-8H2,1-2H3,(H,31,32,34).
What are the key properties of 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-methyl-N-(6-piperazin-1-yl-1,3-benzothiazol-2-yl)pyridine-3-carboxamide?
4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-methyl-N-(6-piperazin-1-yl-1,3-benzothiazol-2-yl)pyridine-3-carboxamide has a molecular weight of 510.57 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-methyl-N-(6-piperazin-1-yl-1,3-benzothiazol-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 176910710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).