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

C18H15ClF3N5OS — CID 10321101

IUPAC4-(3-chloro-2-pyridinyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide
SMILESO=C(Nc1nc2ccc(C(F)(F)F)cc2s1)N1CCN(c2ncccc2Cl)CC1
InChIInChI=1S/C18H15ClF3N5OS/c19-12-2-1-5-23-15(12)26-6-8-27(9-7-26)17(28)25-16-24-13-4-3-11(18(20,21)22)10-14(13)29-16/h1-5,10H,6-9H2,(H,24,25,28)
InChIKeyBGHKEPOHPNMLFJ-UHFFFAOYSA-N
MW441.87 g/mol
LogP4.72
Rot. Bonds2

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

4-(3-chloro-2-pyridinyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide (PubChem CID 10321101) has the molecular formula C18H15ClF3N5OS and a molecular weight of 441.87 g/mol. Its IUPAC name is 4-(3-chloro-2-pyridinyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-2-pyridinyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide
PubChem CID10321101
Molecular FormulaC18H15ClF3N5OS
Molecular Weight441.87 g/mol
Exact Mass441.06
IUPAC Name4-(3-chloro-2-pyridinyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide
SMILESO=C(Nc1nc2ccc(C(F)(F)F)cc2s1)N1CCN(c2ncccc2Cl)CC1
InChIInChI=1S/C18H15ClF3N5OS/c19-12-2-1-5-23-15(12)26-6-8-27(9-7-26)17(28)25-16-24-13-4-3-11(18(20,21)22)10-14(13)29-16/h1-5,10H,6-9H2,(H,24,25,28)
InChIKeyBGHKEPOHPNMLFJ-UHFFFAOYSA-N
XLogP4.72
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.87
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-pyridinyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide?
The IUPAC name of 4-(3-chloro-2-pyridinyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide (CID 10321101) is 4-(3-chloro-2-pyridinyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(3-chloro-2-pyridinyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-(3-chloro-2-pyridinyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide is O=C(Nc1nc2ccc(C(F)(F)F)cc2s1)N1CCN(c2ncccc2Cl)CC1.
What is the InChIKey of 4-(3-chloro-2-pyridinyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide?
The InChIKey is BGHKEPOHPNMLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N5OS/c19-12-2-1-5-23-15(12)26-6-8-27(9-7-26)17(28)25-16-24-13-4-3-11(18(20,21)22)10-14(13)29-16/h1-5,10H,6-9H2,(H,24,25,28).
What are the key properties of 4-(3-chloro-2-pyridinyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide?
4-(3-chloro-2-pyridinyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide has a molecular weight of 441.87 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-pyridinyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 10321101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).