(2-methyl-1,3-benzothiazol-5-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone

C31H28F3N7OS — CID 119098939

IUPAC(2-methyl-1,3-benzothiazol-5-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4ccc5sc(C)nc5c4)CC3)nc2)c1
InChIInChI=1S/C31H28F3N7OS/c1-18-13-24(39-29(14-18)40-28-16-22(7-10-35-28)31(32,33)34)21-4-6-27(36-17-21)38-23-8-11-41(12-9-23)30(42)20-3-5-26-25(15-20)37-19(2)43-26/h3-7,10,13-17,23H,8-9,11-12H2,1-2H3,(H,36,38)(H,35,39,40)
InChIKeyWUXIQIAEUFDFDA-UHFFFAOYSA-N
MW603.67 g/mol
LogP7.24
Rot. Bonds6

About (2-methyl-1,3-benzothiazol-5-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone

(2-methyl-1,3-benzothiazol-5-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone (PubChem CID 119098939) has the molecular formula C31H28F3N7OS and a molecular weight of 603.67 g/mol. Its IUPAC name is (2-methyl-1,3-benzothiazol-5-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-methyl-1,3-benzothiazol-5-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
PubChem CID119098939
Molecular FormulaC31H28F3N7OS
Molecular Weight603.67 g/mol
Exact Mass603.20
IUPAC Name(2-methyl-1,3-benzothiazol-5-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4ccc5sc(C)nc5c4)CC3)nc2)c1
InChIInChI=1S/C31H28F3N7OS/c1-18-13-24(39-29(14-18)40-28-16-22(7-10-35-28)31(32,33)34)21-4-6-27(36-17-21)38-23-8-11-41(12-9-23)30(42)20-3-5-26-25(15-20)37-19(2)43-26/h3-7,10,13-17,23H,8-9,11-12H2,1-2H3,(H,36,38)(H,35,39,40)
InChIKeyWUXIQIAEUFDFDA-UHFFFAOYSA-N
XLogP7.24
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.67
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2-methyl-1,3-benzothiazol-5-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-benzothiazol-5-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The IUPAC name of (2-methyl-1,3-benzothiazol-5-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone (CID 119098939) is (2-methyl-1,3-benzothiazol-5-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for (2-methyl-1,3-benzothiazol-5-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The canonical SMILES for (2-methyl-1,3-benzothiazol-5-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4ccc5sc(C)nc5c4)CC3)nc2)c1.
What is the InChIKey of (2-methyl-1,3-benzothiazol-5-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The InChIKey is WUXIQIAEUFDFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N7OS/c1-18-13-24(39-29(14-18)40-28-16-22(7-10-35-28)31(32,33)34)21-4-6-27(36-17-21)38-23-8-11-41(12-9-23)30(42)20-3-5-26-25(15-20)37-19(2)43-26/h3-7,10,13-17,23H,8-9,11-12H2,1-2H3,(H,36,38)(H,35,39,40).
What are the key properties of (2-methyl-1,3-benzothiazol-5-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
(2-methyl-1,3-benzothiazol-5-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone has a molecular weight of 603.67 g/mol, XLogP of 7.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-benzothiazol-5-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 119098939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).