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

C19H17ClF3N5OS — CID 10479181

IUPAC(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncccc2Cl)CCN1C(=O)Nc1nc2ccc(C(F)(F)F)cc2s1
InChIInChI=1S/C19H17ClF3N5OS/c1-11-10-27(16-13(20)3-2-6-24-16)7-8-28(11)18(29)26-17-25-14-5-4-12(19(21,22)23)9-15(14)30-17/h2-6,9,11H,7-8,10H2,1H3,(H,25,26,29)/t11-/m1/s1
InChIKeyKFPPAHBTEOZXBL-LLVKDONJSA-N
MW455.89 g/mol
LogP5.11
Rot. Bonds2

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

(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide (PubChem CID 10479181) has the molecular formula C19H17ClF3N5OS and a molecular weight of 455.89 g/mol. Its IUPAC name is (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide
PubChem CID10479181
Molecular FormulaC19H17ClF3N5OS
Molecular Weight455.89 g/mol
Exact Mass455.08
IUPAC Name(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncccc2Cl)CCN1C(=O)Nc1nc2ccc(C(F)(F)F)cc2s1
InChIInChI=1S/C19H17ClF3N5OS/c1-11-10-27(16-13(20)3-2-6-24-16)7-8-28(11)18(29)26-17-25-14-5-4-12(19(21,22)23)9-15(14)30-17/h2-6,9,11H,7-8,10H2,1H3,(H,25,26,29)/t11-/m1/s1
InChIKeyKFPPAHBTEOZXBL-LLVKDONJSA-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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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide?
The IUPAC name of (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide (CID 10479181) is (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide?
The canonical SMILES for (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide is C[C@@H]1CN(c2ncccc2Cl)CCN1C(=O)Nc1nc2ccc(C(F)(F)F)cc2s1.
What is the InChIKey of (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide?
The InChIKey is KFPPAHBTEOZXBL-LLVKDONJSA-N. The full InChI is InChI=1S/C19H17ClF3N5OS/c1-11-10-27(16-13(20)3-2-6-24-16)7-8-28(11)18(29)26-17-25-14-5-4-12(19(21,22)23)9-15(14)30-17/h2-6,9,11H,7-8,10H2,1H3,(H,25,26,29)/t11-/m1/s1.
What are the key properties of (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide?
(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]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 (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 10479181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).