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

C31H32N6O2S — CID 56966460

IUPAC3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
SMILESC[C@@H]1CN(C2CCc3nc(NC(=O)c4cccc(Cn5cc(-c6ccc(C#N)cc6)cn5)c4)sc3C2)C[C@H](C)O1
InChIInChI=1S/C31H32N6O2S/c1-20-16-36(17-21(2)39-20)27-10-11-28-29(13-27)40-31(34-28)35-30(38)25-5-3-4-23(12-25)18-37-19-26(15-33-37)24-8-6-22(14-32)7-9-24/h3-9,12,15,19-21,27H,10-11,13,16-18H2,1-2H3,(H,34,35,38)/t20-,21+,27?
InChIKeyIEGGOPUOPHTNLP-OIFTYBNWSA-N
MW552.70 g/mol
LogP5.15
Rot. Bonds6

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

3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (PubChem CID 56966460) has the molecular formula C31H32N6O2S and a molecular weight of 552.70 g/mol. Its IUPAC name is 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
PubChem CID56966460
Molecular FormulaC31H32N6O2S
Molecular Weight552.70 g/mol
Exact Mass552.23
IUPAC Name3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
SMILESC[C@@H]1CN(C2CCc3nc(NC(=O)c4cccc(Cn5cc(-c6ccc(C#N)cc6)cn5)c4)sc3C2)C[C@H](C)O1
InChIInChI=1S/C31H32N6O2S/c1-20-16-36(17-21(2)39-20)27-10-11-28-29(13-27)40-31(34-28)35-30(38)25-5-3-4-23(12-25)18-37-19-26(15-33-37)24-8-6-22(14-32)7-9-24/h3-9,12,15,19-21,27H,10-11,13,16-18H2,1-2H3,(H,34,35,38)/t20-,21+,27?
InChIKeyIEGGOPUOPHTNLP-OIFTYBNWSA-N
XLogP5.15
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.70
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (CID 56966460) is 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-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-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is C[C@@H]1CN(C2CCc3nc(NC(=O)c4cccc(Cn5cc(-c6ccc(C#N)cc6)cn5)c4)sc3C2)C[C@H](C)O1.
What is the InChIKey of 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is IEGGOPUOPHTNLP-OIFTYBNWSA-N. The full InChI is InChI=1S/C31H32N6O2S/c1-20-16-36(17-21(2)39-20)27-10-11-28-29(13-27)40-31(34-28)35-30(38)25-5-3-4-23(12-25)18-37-19-26(15-33-37)24-8-6-22(14-32)7-9-24/h3-9,12,15,19-21,27H,10-11,13,16-18H2,1-2H3,(H,34,35,38)/t20-,21+,27?.
What are the key properties of 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 552.70 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 56966460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).