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

C28H25F3N6OS — CID 56966387

IUPAC3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(3,3,3-trifluoropropylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
SMILESN#Cc1ccc(-c2cnn(Cc3cccc(C(=O)Nc4nc5c(s4)C[C@@H](NCCC(F)(F)F)CC5)c3)c2)cc1
InChIInChI=1S/C28H25F3N6OS/c29-28(30,31)10-11-33-23-8-9-24-25(13-23)39-27(35-24)36-26(38)21-3-1-2-19(12-21)16-37-17-22(15-34-37)20-6-4-18(14-32)5-7-20/h1-7,12,15,17,23,33H,8-11,13,16H2,(H,35,36,38)/t23-/m0/s1
InChIKeySJEPYXAGJSTOBU-QHCPKHFHSA-N
MW550.61 g/mol
LogP5.58
Rot. Bonds8

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

3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(3,3,3-trifluoropropylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (PubChem CID 56966387) has the molecular formula C28H25F3N6OS and a molecular weight of 550.61 g/mol. Its IUPAC name is 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(3,3,3-trifluoropropylamino)-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-(3,3,3-trifluoropropylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
PubChem CID56966387
Molecular FormulaC28H25F3N6OS
Molecular Weight550.61 g/mol
Exact Mass550.18
IUPAC Name3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(3,3,3-trifluoropropylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
SMILESN#Cc1ccc(-c2cnn(Cc3cccc(C(=O)Nc4nc5c(s4)C[C@@H](NCCC(F)(F)F)CC5)c3)c2)cc1
InChIInChI=1S/C28H25F3N6OS/c29-28(30,31)10-11-33-23-8-9-24-25(13-23)39-27(35-24)36-26(38)21-3-1-2-19(12-21)16-37-17-22(15-34-37)20-6-4-18(14-32)5-7-20/h1-7,12,15,17,23,33H,8-11,13,16H2,(H,35,36,38)/t23-/m0/s1
InChIKeySJEPYXAGJSTOBU-QHCPKHFHSA-N
XLogP5.58
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.61
LogP ≤ 55.58
H-Bond Donors ≤ 52
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-(3,3,3-trifluoropropylamino)-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-(3,3,3-trifluoropropylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (CID 56966387) is 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(3,3,3-trifluoropropylamino)-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-(3,3,3-trifluoropropylamino)-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-(3,3,3-trifluoropropylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is N#Cc1ccc(-c2cnn(Cc3cccc(C(=O)Nc4nc5c(s4)C[C@@H](NCCC(F)(F)F)CC5)c3)c2)cc1.
What is the InChIKey of 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(3,3,3-trifluoropropylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is SJEPYXAGJSTOBU-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H25F3N6OS/c29-28(30,31)10-11-33-23-8-9-24-25(13-23)39-27(35-24)36-26(38)21-3-1-2-19(12-21)16-37-17-22(15-34-37)20-6-4-18(14-32)5-7-20/h1-7,12,15,17,23,33H,8-11,13,16H2,(H,35,36,38)/t23-/m0/s1.
What are the key properties of 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(3,3,3-trifluoropropylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(3,3,3-trifluoropropylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 550.61 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 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-(3,3,3-trifluoropropylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 56966387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).