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

C19H17ClF3N5OS — CID 85148067

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
SMILESCC1CN(c2ncccc2C(F)(F)F)CCN1C(=O)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C19H17ClF3N5OS/c1-11-10-27(16-13(19(21,22)23)3-2-6-24-16)7-8-28(11)18(29)26-17-25-14-5-4-12(20)9-15(14)30-17/h2-6,9,11H,7-8,10H2,1H3,(H,25,26,29)
InChIKeyNJCJFADEBLUOKP-UHFFFAOYSA-N
MW455.89 g/mol
LogP5.11
Rot. Bonds2

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

N-(6-chloro-1,3-benzothiazol-2-yl)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide (PubChem CID 85148067) has the molecular formula C19H17ClF3N5OS and a molecular weight of 455.89 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
PubChem CID85148067
Molecular FormulaC19H17ClF3N5OS
Molecular Weight455.89 g/mol
Exact Mass455.08
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
SMILESCC1CN(c2ncccc2C(F)(F)F)CCN1C(=O)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C19H17ClF3N5OS/c1-11-10-27(16-13(19(21,22)23)3-2-6-24-16)7-8-28(11)18(29)26-17-25-14-5-4-12(20)9-15(14)30-17/h2-6,9,11H,7-8,10H2,1H3,(H,25,26,29)
InChIKeyNJCJFADEBLUOKP-UHFFFAOYSA-N
XLogP5.11
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.89
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide
CID 10388712
2-methyl-N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 11430396
(2R)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]-N-(3-trimethylsilylphenyl)piperazine-1-carboxamide
CID 51349069
2-[5-chloro-2-(hydroxymethyl)phenyl]-1-[2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 158616581
(2R)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide;methane
CID 160959250
4-(3-chloro-2-pyridinyl)-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-2-methylpiperazine-1-carboxamide
CID 142919023
(2R)-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[5-[(2S)-2-hydroxypropyl]-3-iodo-2-pyridinyl]-2-methylpiperazine-1-carboxamide
CID 144526026
4-(3-chloro-2-pyridinyl)-N-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpiperazine-1-carboxamide
CID 73081832
[(2R)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]methanone
CID 15987211
(2R)-4-(5-amino-3-fluoro-2-pyridinyl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide
CID 59912798
(2S)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide
CID 71498812
N-(6-chloro-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide
CID 4099366

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide (CID 85148067) is N-(6-chloro-1,3-benzothiazol-2-yl)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide is CC1CN(c2ncccc2C(F)(F)F)CCN1C(=O)Nc1nc2ccc(Cl)cc2s1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The InChIKey is NJCJFADEBLUOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N5OS/c1-11-10-27(16-13(19(21,22)23)3-2-6-24-16)7-8-28(11)18(29)26-17-25-14-5-4-12(20)9-15(14)30-17/h2-6,9,11H,7-8,10H2,1H3,(H,25,26,29).
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide has a molecular weight of 455.89 g/mol, XLogP of 5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide is sourced from PubChem (CID 85148067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).