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

C20H20F3N5OS — CID 10094501

IUPAC(2R)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
SMILESCc1ccc2nc(NC(=O)N3CCN(c4ncccc4C(F)(F)F)C[C@H]3C)sc2c1
InChIInChI=1S/C20H20F3N5OS/c1-12-5-6-15-16(10-12)30-18(25-15)26-19(29)28-9-8-27(11-13(28)2)17-14(20(21,22)23)4-3-7-24-17/h3-7,10,13H,8-9,11H2,1-2H3,(H,25,26,29)/t13-/m1/s1
InChIKeyYNYWLRWVZDRHCM-CYBMUJFWSA-N
MW435.48 g/mol
LogP4.76
Rot. Bonds2

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

(2R)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide (PubChem CID 10094501) has the molecular formula C20H20F3N5OS and a molecular weight of 435.48 g/mol. Its IUPAC name is (2R)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
PubChem CID10094501
Molecular FormulaC20H20F3N5OS
Molecular Weight435.48 g/mol
Exact Mass435.13
IUPAC Name(2R)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
SMILESCc1ccc2nc(NC(=O)N3CCN(c4ncccc4C(F)(F)F)C[C@H]3C)sc2c1
InChIInChI=1S/C20H20F3N5OS/c1-12-5-6-15-16(10-12)30-18(25-15)26-19(29)28-9-8-27(11-13(28)2)17-14(20(21,22)23)4-3-7-24-17/h3-7,10,13H,8-9,11H2,1-2H3,(H,25,26,29)/t13-/m1/s1
InChIKeyYNYWLRWVZDRHCM-CYBMUJFWSA-N
XLogP4.76
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The IUPAC name of (2R)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide (CID 10094501) is (2R)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide.
What is the SMILES notation for (2R)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The canonical SMILES for (2R)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide is Cc1ccc2nc(NC(=O)N3CCN(c4ncccc4C(F)(F)F)C[C@H]3C)sc2c1.
What is the InChIKey of (2R)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The InChIKey is YNYWLRWVZDRHCM-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20F3N5OS/c1-12-5-6-15-16(10-12)30-18(25-15)26-19(29)28-9-8-27(11-13(28)2)17-14(20(21,22)23)4-3-7-24-17/h3-7,10,13H,8-9,11H2,1-2H3,(H,25,26,29)/t13-/m1/s1.
What are the key properties of (2R)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
(2R)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide has a molecular weight of 435.48 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide is sourced from PubChem (CID 10094501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).