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

C30H31N7O2S — CID 56966461

IUPAC3-[[4-(4-cyanophenyl)triazol-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)nn5)c4)sc3C2)C[C@H](C)O1
InChIInChI=1S/C30H31N7O2S/c1-19-15-36(16-20(2)39-19)25-10-11-26-28(13-25)40-30(32-26)33-29(38)24-5-3-4-22(12-24)17-37-18-27(34-35-37)23-8-6-21(14-31)7-9-23/h3-9,12,18-20,25H,10-11,13,15-17H2,1-2H3,(H,32,33,38)/t19-,20+,25?
InChIKeyZJTVLRSHKFWTPF-WPUZRXDDSA-N
MW553.69 g/mol
LogP4.54
Rot. Bonds6

About 3-[[4-(4-cyanophenyl)triazol-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)triazol-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 56966461) has the molecular formula C30H31N7O2S and a molecular weight of 553.69 g/mol. Its IUPAC name is 3-[[4-(4-cyanophenyl)triazol-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)triazol-1-yl]methyl]-N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
PubChem CID56966461
Molecular FormulaC30H31N7O2S
Molecular Weight553.69 g/mol
Exact Mass553.23
IUPAC Name3-[[4-(4-cyanophenyl)triazol-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)nn5)c4)sc3C2)C[C@H](C)O1
InChIInChI=1S/C30H31N7O2S/c1-19-15-36(16-20(2)39-19)25-10-11-26-28(13-25)40-30(32-26)33-29(38)24-5-3-4-22(12-24)17-37-18-27(34-35-37)23-8-6-21(14-31)7-9-23/h3-9,12,18-20,25H,10-11,13,15-17H2,1-2H3,(H,32,33,38)/t19-,20+,25?
InChIKeyZJTVLRSHKFWTPF-WPUZRXDDSA-N
XLogP4.54
TPSA108.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.69
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-cyanophenyl)triazol-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)triazol-1-yl]methyl]-N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (CID 56966461) is 3-[[4-(4-cyanophenyl)triazol-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)triazol-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)triazol-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)nn5)c4)sc3C2)C[C@H](C)O1.
What is the InChIKey of 3-[[4-(4-cyanophenyl)triazol-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 ZJTVLRSHKFWTPF-WPUZRXDDSA-N. The full InChI is InChI=1S/C30H31N7O2S/c1-19-15-36(16-20(2)39-19)25-10-11-26-28(13-25)40-30(32-26)33-29(38)24-5-3-4-22(12-24)17-37-18-27(34-35-37)23-8-6-21(14-31)7-9-23/h3-9,12,18-20,25H,10-11,13,15-17H2,1-2H3,(H,32,33,38)/t19-,20+,25?.
What are the key properties of 3-[[4-(4-cyanophenyl)triazol-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)triazol-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 553.69 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-cyanophenyl)triazol-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 56966461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).