3-[(2S)-2-methyl-4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]-N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide

C32H34F3N7O3S — CID 171034528

IUPAC3-[(2S)-2-methyl-4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]-N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
SMILESCCCOCc1ncc(-c2ccc3nc(NC(=O)C4CC(N5CCN(C(=O)c6ccc(C(F)(F)F)cn6)C[C@@H]5C)C4)sc3c2)cn1
InChIInChI=1S/C32H34F3N7O3S/c1-3-10-45-18-28-37-14-22(15-38-28)20-4-6-25-27(13-20)46-31(39-25)40-29(43)21-11-24(12-21)42-9-8-41(17-19(42)2)30(44)26-7-5-23(16-36-26)32(33,34)35/h4-7,13-16,19,21,24H,3,8-12,17-18H2,1-2H3,(H,39,40,43)/t19-,21?,24?/m0/s1
InChIKeyNNNRWKAPKOQZOL-RNQSCQIESA-N
MW653.73 g/mol
LogP5.66
Rot. Bonds9

About 3-[(2S)-2-methyl-4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]-N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide

3-[(2S)-2-methyl-4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]-N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide (PubChem CID 171034528) has the molecular formula C32H34F3N7O3S and a molecular weight of 653.73 g/mol. Its IUPAC name is 3-[(2S)-2-methyl-4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]-N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-[(2S)-2-methyl-4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]-N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
PubChem CID171034528
Molecular FormulaC32H34F3N7O3S
Molecular Weight653.73 g/mol
Exact Mass653.24
IUPAC Name3-[(2S)-2-methyl-4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]-N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
SMILESCCCOCc1ncc(-c2ccc3nc(NC(=O)C4CC(N5CCN(C(=O)c6ccc(C(F)(F)F)cn6)C[C@@H]5C)C4)sc3c2)cn1
InChIInChI=1S/C32H34F3N7O3S/c1-3-10-45-18-28-37-14-22(15-38-28)20-4-6-25-27(13-20)46-31(39-25)40-29(43)21-11-24(12-21)42-9-8-41(17-19(42)2)30(44)26-7-5-23(16-36-26)32(33,34)35/h4-7,13-16,19,21,24H,3,8-12,17-18H2,1-2H3,(H,39,40,43)/t19-,21?,24?/m0/s1
InChIKeyNNNRWKAPKOQZOL-RNQSCQIESA-N
XLogP5.66
TPSA113.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.73
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-methyl-4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]-N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide?
The IUPAC name of 3-[(2S)-2-methyl-4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]-N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide (CID 171034528) is 3-[(2S)-2-methyl-4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]-N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3-[(2S)-2-methyl-4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]-N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide?
The canonical SMILES for 3-[(2S)-2-methyl-4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]-N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide is CCCOCc1ncc(-c2ccc3nc(NC(=O)C4CC(N5CCN(C(=O)c6ccc(C(F)(F)F)cn6)C[C@@H]5C)C4)sc3c2)cn1.
What is the InChIKey of 3-[(2S)-2-methyl-4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]-N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide?
The InChIKey is NNNRWKAPKOQZOL-RNQSCQIESA-N. The full InChI is InChI=1S/C32H34F3N7O3S/c1-3-10-45-18-28-37-14-22(15-38-28)20-4-6-25-27(13-20)46-31(39-25)40-29(43)21-11-24(12-21)42-9-8-41(17-19(42)2)30(44)26-7-5-23(16-36-26)32(33,34)35/h4-7,13-16,19,21,24H,3,8-12,17-18H2,1-2H3,(H,39,40,43)/t19-,21?,24?/m0/s1.
What are the key properties of 3-[(2S)-2-methyl-4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]-N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide?
3-[(2S)-2-methyl-4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]-N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide has a molecular weight of 653.73 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-methyl-4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]-N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 171034528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).