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

C31H28F6N6OS — CID 56966386

IUPACN-[(6S)-6-[bis(3,3,3-trifluoropropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide
SMILESN#Cc1ccc(-c2cnn(Cc3cccc(C(=O)Nc4nc5c(s4)C[C@@H](N(CCC(F)(F)F)CCC(F)(F)F)CC5)c3)c2)cc1
InChIInChI=1S/C31H28F6N6OS/c32-30(33,34)10-12-42(13-11-31(35,36)37)25-8-9-26-27(15-25)45-29(40-26)41-28(44)23-3-1-2-21(14-23)18-43-19-24(17-39-43)22-6-4-20(16-38)5-7-22/h1-7,14,17,19,25H,8-13,15,18H2,(H,40,41,44)/t25-/m0/s1
InChIKeyZIMMYBJRJPEBPK-VWLOTQADSA-N
MW646.66 g/mol
LogP7.24
Rot. Bonds10

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

N-[(6S)-6-[bis(3,3,3-trifluoropropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide (PubChem CID 56966386) has the molecular formula C31H28F6N6OS and a molecular weight of 646.66 g/mol. Its IUPAC name is N-[(6S)-6-[bis(3,3,3-trifluoropropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[(6S)-6-[bis(3,3,3-trifluoropropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide
PubChem CID56966386
Molecular FormulaC31H28F6N6OS
Molecular Weight646.66 g/mol
Exact Mass646.19
IUPAC NameN-[(6S)-6-[bis(3,3,3-trifluoropropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide
SMILESN#Cc1ccc(-c2cnn(Cc3cccc(C(=O)Nc4nc5c(s4)C[C@@H](N(CCC(F)(F)F)CCC(F)(F)F)CC5)c3)c2)cc1
InChIInChI=1S/C31H28F6N6OS/c32-30(33,34)10-12-42(13-11-31(35,36)37)25-8-9-26-27(15-25)45-29(40-26)41-28(44)23-3-1-2-21(14-23)18-43-19-24(17-39-43)22-6-4-20(16-38)5-7-22/h1-7,14,17,19,25H,8-13,15,18H2,(H,40,41,44)/t25-/m0/s1
InChIKeyZIMMYBJRJPEBPK-VWLOTQADSA-N
XLogP7.24
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.66
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[(6S)-6-[bis(3,3,3-trifluoropropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide?
The IUPAC name of N-[(6S)-6-[bis(3,3,3-trifluoropropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide (CID 56966386) is N-[(6S)-6-[bis(3,3,3-trifluoropropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide.
What is the SMILES notation for N-[(6S)-6-[bis(3,3,3-trifluoropropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide?
The canonical SMILES for N-[(6S)-6-[bis(3,3,3-trifluoropropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide is N#Cc1ccc(-c2cnn(Cc3cccc(C(=O)Nc4nc5c(s4)C[C@@H](N(CCC(F)(F)F)CCC(F)(F)F)CC5)c3)c2)cc1.
What is the InChIKey of N-[(6S)-6-[bis(3,3,3-trifluoropropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide?
The InChIKey is ZIMMYBJRJPEBPK-VWLOTQADSA-N. The full InChI is InChI=1S/C31H28F6N6OS/c32-30(33,34)10-12-42(13-11-31(35,36)37)25-8-9-26-27(15-25)45-29(40-26)41-28(44)23-3-1-2-21(14-23)18-43-19-24(17-39-43)22-6-4-20(16-38)5-7-22/h1-7,14,17,19,25H,8-13,15,18H2,(H,40,41,44)/t25-/m0/s1.
What are the key properties of N-[(6S)-6-[bis(3,3,3-trifluoropropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide?
N-[(6S)-6-[bis(3,3,3-trifluoropropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide has a molecular weight of 646.66 g/mol, XLogP of 7.24, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-6-[bis(3,3,3-trifluoropropyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]benzamide is sourced from PubChem (CID 56966386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).