4-(3-chloropyrazin-2-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)piperidine-1-carboxamide

C20H19ClF3N5OS — CID 89361902

IUPAC4-(3-chloropyrazin-2-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)piperidine-1-carboxamide
SMILESCc1cc2nc(NC(=O)N3CCC(c4nccnc4Cl)(C(F)(F)F)CC3)sc2cc1C
InChIInChI=1S/C20H19ClF3N5OS/c1-11-9-13-14(10-12(11)2)31-17(27-13)28-18(30)29-7-3-19(4-8-29,20(22,23)24)15-16(21)26-6-5-25-15/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,27,28,30)
InChIKeyYNEYQNWCGBPZBB-UHFFFAOYSA-N
MW469.92 g/mol
LogP5.48
Rot. Bonds2

About 4-(3-chloropyrazin-2-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)piperidine-1-carboxamide

4-(3-chloropyrazin-2-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)piperidine-1-carboxamide (PubChem CID 89361902) has the molecular formula C20H19ClF3N5OS and a molecular weight of 469.92 g/mol. Its IUPAC name is 4-(3-chloropyrazin-2-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(3-chloropyrazin-2-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)piperidine-1-carboxamide
PubChem CID89361902
Molecular FormulaC20H19ClF3N5OS
Molecular Weight469.92 g/mol
Exact Mass469.10
IUPAC Name4-(3-chloropyrazin-2-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)piperidine-1-carboxamide
SMILESCc1cc2nc(NC(=O)N3CCC(c4nccnc4Cl)(C(F)(F)F)CC3)sc2cc1C
InChIInChI=1S/C20H19ClF3N5OS/c1-11-9-13-14(10-12(11)2)31-17(27-13)28-18(30)29-7-3-19(4-8-29,20(22,23)24)15-16(21)26-6-5-25-15/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,27,28,30)
InChIKeyYNEYQNWCGBPZBB-UHFFFAOYSA-N
XLogP5.48
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.92
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropyrazin-2-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)piperidine-1-carboxamide?
The IUPAC name of 4-(3-chloropyrazin-2-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)piperidine-1-carboxamide (CID 89361902) is 4-(3-chloropyrazin-2-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-(3-chloropyrazin-2-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)piperidine-1-carboxamide?
The canonical SMILES for 4-(3-chloropyrazin-2-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)piperidine-1-carboxamide is Cc1cc2nc(NC(=O)N3CCC(c4nccnc4Cl)(C(F)(F)F)CC3)sc2cc1C.
What is the InChIKey of 4-(3-chloropyrazin-2-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)piperidine-1-carboxamide?
The InChIKey is YNEYQNWCGBPZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N5OS/c1-11-9-13-14(10-12(11)2)31-17(27-13)28-18(30)29-7-3-19(4-8-29,20(22,23)24)15-16(21)26-6-5-25-15/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,27,28,30).
What are the key properties of 4-(3-chloropyrazin-2-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)piperidine-1-carboxamide?
4-(3-chloropyrazin-2-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)piperidine-1-carboxamide has a molecular weight of 469.92 g/mol, XLogP of 5.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropyrazin-2-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)piperidine-1-carboxamide is sourced from PubChem (CID 89361902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).