3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-[methyl(3,3,3-trifluoropropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

C29H27F3N6OS — CID 56966527

IUPAC3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-[methyl(3,3,3-trifluoropropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
SMILESCN(CCC(F)(F)F)[C@H]1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)cn4)c3)sc2C1
InChIInChI=1S/C29H27F3N6OS/c1-37(12-11-29(30,31)32)24-9-10-25-26(14-24)40-28(35-25)36-27(39)22-4-2-3-20(13-22)17-38-18-23(16-34-38)21-7-5-19(15-33)6-8-21/h2-8,13,16,18,24H,9-12,14,17H2,1H3,(H,35,36,39)/t24-/m0/s1
InChIKeyYOUMZSRZOZGJKH-DEOSSOPVSA-N
MW564.64 g/mol
LogP5.92
Rot. Bonds8

About 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-[methyl(3,3,3-trifluoropropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-[methyl(3,3,3-trifluoropropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (PubChem CID 56966527) has the molecular formula C29H27F3N6OS and a molecular weight of 564.64 g/mol. Its IUPAC name is 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-[methyl(3,3,3-trifluoropropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-[methyl(3,3,3-trifluoropropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
PubChem CID56966527
Molecular FormulaC29H27F3N6OS
Molecular Weight564.64 g/mol
Exact Mass564.19
IUPAC Name3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-[methyl(3,3,3-trifluoropropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
SMILESCN(CCC(F)(F)F)[C@H]1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)cn4)c3)sc2C1
InChIInChI=1S/C29H27F3N6OS/c1-37(12-11-29(30,31)32)24-9-10-25-26(14-24)40-28(35-25)36-27(39)22-4-2-3-20(13-22)17-38-18-23(16-34-38)21-7-5-19(15-33)6-8-21/h2-8,13,16,18,24H,9-12,14,17H2,1H3,(H,35,36,39)/t24-/m0/s1
InChIKeyYOUMZSRZOZGJKH-DEOSSOPVSA-N
XLogP5.92
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.64
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-[methyl(3,3,3-trifluoropropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-[methyl(3,3,3-trifluoropropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (CID 56966527) is 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-[methyl(3,3,3-trifluoropropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-[methyl(3,3,3-trifluoropropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-[methyl(3,3,3-trifluoropropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is CN(CCC(F)(F)F)[C@H]1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)cn4)c3)sc2C1.
What is the InChIKey of 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-[methyl(3,3,3-trifluoropropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is YOUMZSRZOZGJKH-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H27F3N6OS/c1-37(12-11-29(30,31)32)24-9-10-25-26(14-24)40-28(35-25)36-27(39)22-4-2-3-20(13-22)17-38-18-23(16-34-38)21-7-5-19(15-33)6-8-21/h2-8,13,16,18,24H,9-12,14,17H2,1H3,(H,35,36,39)/t24-/m0/s1.
What are the key properties of 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-[methyl(3,3,3-trifluoropropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-[methyl(3,3,3-trifluoropropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 564.64 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-[methyl(3,3,3-trifluoropropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 56966527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).