4-(6-chloro-1,3-benzothiazol-2-yl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide

C19H16ClF3N4OS2 — CID 2746599

IUPAC4-(6-chloro-1,3-benzothiazol-2-yl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(SC(F)(F)F)cc1)N1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C19H16ClF3N4OS2/c20-12-1-6-15-16(11-12)29-18(25-15)27-9-7-26(8-10-27)17(28)24-13-2-4-14(5-3-13)30-19(21,22)23/h1-6,11H,7-10H2,(H,24,28)
InChIKeyYAPZSPJNFHNGIR-UHFFFAOYSA-N
MW472.95 g/mol
LogP5.92
Rot. Bonds3

About 4-(6-chloro-1,3-benzothiazol-2-yl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide

4-(6-chloro-1,3-benzothiazol-2-yl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide (PubChem CID 2746599) has the molecular formula C19H16ClF3N4OS2 and a molecular weight of 472.95 g/mol. Its IUPAC name is 4-(6-chloro-1,3-benzothiazol-2-yl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(6-chloro-1,3-benzothiazol-2-yl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
PubChem CID2746599
Molecular FormulaC19H16ClF3N4OS2
Molecular Weight472.95 g/mol
Exact Mass472.04
IUPAC Name4-(6-chloro-1,3-benzothiazol-2-yl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(SC(F)(F)F)cc1)N1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C19H16ClF3N4OS2/c20-12-1-6-15-16(11-12)29-18(25-15)27-9-7-26(8-10-27)17(28)24-13-2-4-14(5-3-13)30-19(21,22)23/h1-6,11H,7-10H2,(H,24,28)
InChIKeyYAPZSPJNFHNGIR-UHFFFAOYSA-N
XLogP5.92
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.95
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-1,3-benzothiazol-2-yl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-(6-chloro-1,3-benzothiazol-2-yl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide (CID 2746599) is 4-(6-chloro-1,3-benzothiazol-2-yl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(6-chloro-1,3-benzothiazol-2-yl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(6-chloro-1,3-benzothiazol-2-yl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide is O=C(Nc1ccc(SC(F)(F)F)cc1)N1CCN(c2nc3ccc(Cl)cc3s2)CC1.
What is the InChIKey of 4-(6-chloro-1,3-benzothiazol-2-yl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide?
The InChIKey is YAPZSPJNFHNGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4OS2/c20-12-1-6-15-16(11-12)29-18(25-15)27-9-7-26(8-10-27)17(28)24-13-2-4-14(5-3-13)30-19(21,22)23/h1-6,11H,7-10H2,(H,24,28).
What are the key properties of 4-(6-chloro-1,3-benzothiazol-2-yl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide?
4-(6-chloro-1,3-benzothiazol-2-yl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide has a molecular weight of 472.95 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-1,3-benzothiazol-2-yl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 2746599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).