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

C19H19ClFN5OS — CID 89361890

IUPAC4-(3-chloropyrazin-2-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-fluoropiperidine-1-carboxamide
SMILESCc1cc2nc(NC(=O)N3CCC(F)(c4nccnc4Cl)CC3)sc2cc1C
InChIInChI=1S/C19H19ClFN5OS/c1-11-9-13-14(10-12(11)2)28-17(24-13)25-18(27)26-7-3-19(21,4-8-26)15-16(20)23-6-5-22-15/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,24,25,27)
InChIKeyIHAYQURWIDFVHZ-UHFFFAOYSA-N
MW419.91 g/mol
LogP4.85
Rot. Bonds2

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

4-(3-chloropyrazin-2-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-fluoropiperidine-1-carboxamide (PubChem CID 89361890) has the molecular formula C19H19ClFN5OS and a molecular weight of 419.91 g/mol. Its IUPAC name is 4-(3-chloropyrazin-2-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-fluoropiperidine-1-carboxamide.

Molecular Properties

Compound Name4-(3-chloropyrazin-2-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-fluoropiperidine-1-carboxamide
PubChem CID89361890
Molecular FormulaC19H19ClFN5OS
Molecular Weight419.91 g/mol
Exact Mass419.10
IUPAC Name4-(3-chloropyrazin-2-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-fluoropiperidine-1-carboxamide
SMILESCc1cc2nc(NC(=O)N3CCC(F)(c4nccnc4Cl)CC3)sc2cc1C
InChIInChI=1S/C19H19ClFN5OS/c1-11-9-13-14(10-12(11)2)28-17(24-13)25-18(27)26-7-3-19(21,4-8-26)15-16(20)23-6-5-22-15/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,24,25,27)
InChIKeyIHAYQURWIDFVHZ-UHFFFAOYSA-N
XLogP4.85
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 54.85
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-fluoropiperidine-1-carboxamide?
The IUPAC name of 4-(3-chloropyrazin-2-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-fluoropiperidine-1-carboxamide (CID 89361890) is 4-(3-chloropyrazin-2-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-fluoropiperidine-1-carboxamide.
What is the SMILES notation for 4-(3-chloropyrazin-2-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-fluoropiperidine-1-carboxamide?
The canonical SMILES for 4-(3-chloropyrazin-2-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-fluoropiperidine-1-carboxamide is Cc1cc2nc(NC(=O)N3CCC(F)(c4nccnc4Cl)CC3)sc2cc1C.
What is the InChIKey of 4-(3-chloropyrazin-2-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-fluoropiperidine-1-carboxamide?
The InChIKey is IHAYQURWIDFVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN5OS/c1-11-9-13-14(10-12(11)2)28-17(24-13)25-18(27)26-7-3-19(21,4-8-26)15-16(20)23-6-5-22-15/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,24,25,27).
What are the key properties of 4-(3-chloropyrazin-2-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-fluoropiperidine-1-carboxamide?
4-(3-chloropyrazin-2-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-fluoropiperidine-1-carboxamide has a molecular weight of 419.91 g/mol, XLogP of 4.85, 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-fluoropiperidine-1-carboxamide is sourced from PubChem (CID 89361890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).