4-(3-chloropyrazin-2-yl)-4-fluoro-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide

C18H14ClF4N5OS — CID 89361882

IUPAC4-(3-chloropyrazin-2-yl)-4-fluoro-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide
SMILESO=C(Nc1nc2cc(C(F)(F)F)ccc2s1)N1CCC(F)(c2nccnc2Cl)CC1
InChIInChI=1S/C18H14ClF4N5OS/c19-14-13(24-5-6-25-14)17(20)3-7-28(8-4-17)16(29)27-15-26-11-9-10(18(21,22)23)1-2-12(11)30-15/h1-2,5-6,9H,3-4,7-8H2,(H,26,27,29)
InChIKeyDOLUQWVULNYMFQ-UHFFFAOYSA-N
MW459.86 g/mol
LogP5.25
Rot. Bonds2

About 4-(3-chloropyrazin-2-yl)-4-fluoro-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide

4-(3-chloropyrazin-2-yl)-4-fluoro-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide (PubChem CID 89361882) has the molecular formula C18H14ClF4N5OS and a molecular weight of 459.86 g/mol. Its IUPAC name is 4-(3-chloropyrazin-2-yl)-4-fluoro-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(3-chloropyrazin-2-yl)-4-fluoro-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide
PubChem CID89361882
Molecular FormulaC18H14ClF4N5OS
Molecular Weight459.86 g/mol
Exact Mass459.05
IUPAC Name4-(3-chloropyrazin-2-yl)-4-fluoro-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide
SMILESO=C(Nc1nc2cc(C(F)(F)F)ccc2s1)N1CCC(F)(c2nccnc2Cl)CC1
InChIInChI=1S/C18H14ClF4N5OS/c19-14-13(24-5-6-25-14)17(20)3-7-28(8-4-17)16(29)27-15-26-11-9-10(18(21,22)23)1-2-12(11)30-15/h1-2,5-6,9H,3-4,7-8H2,(H,26,27,29)
InChIKeyDOLUQWVULNYMFQ-UHFFFAOYSA-N
XLogP5.25
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.86
LogP ≤ 55.25
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)-4-fluoro-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide?
The IUPAC name of 4-(3-chloropyrazin-2-yl)-4-fluoro-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide (CID 89361882) is 4-(3-chloropyrazin-2-yl)-4-fluoro-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(3-chloropyrazin-2-yl)-4-fluoro-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide?
The canonical SMILES for 4-(3-chloropyrazin-2-yl)-4-fluoro-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide is O=C(Nc1nc2cc(C(F)(F)F)ccc2s1)N1CCC(F)(c2nccnc2Cl)CC1.
What is the InChIKey of 4-(3-chloropyrazin-2-yl)-4-fluoro-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide?
The InChIKey is DOLUQWVULNYMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF4N5OS/c19-14-13(24-5-6-25-14)17(20)3-7-28(8-4-17)16(29)27-15-26-11-9-10(18(21,22)23)1-2-12(11)30-15/h1-2,5-6,9H,3-4,7-8H2,(H,26,27,29).
What are the key properties of 4-(3-chloropyrazin-2-yl)-4-fluoro-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide?
4-(3-chloropyrazin-2-yl)-4-fluoro-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide has a molecular weight of 459.86 g/mol, XLogP of 5.25, 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)-4-fluoro-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 89361882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).