2-[4-(carbazol-9-ylmethyl)triazol-1-yl]-N-[2-[4-(2-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]propan-2-yl]-4-methylbenzamide

C36H31FN6OS — CID 166347108

IUPAC2-[4-(carbazol-9-ylmethyl)triazol-1-yl]-N-[2-[4-(2-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]propan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C)(C)c2nc(-c3ccccc3F)c(C)s2)c(-n2cc(Cn3c4ccccc4c4ccccc43)nn2)c1
InChIInChI=1S/C36H31FN6OS/c1-22-17-18-28(34(44)39-36(3,4)35-38-33(23(2)45-35)27-13-5-8-14-29(27)37)32(19-22)43-21-24(40-41-43)20-42-30-15-9-6-11-25(30)26-12-7-10-16-31(26)42/h5-19,21H,20H2,1-4H3,(H,39,44)
InChIKeySAAZECVUDXNYJC-UHFFFAOYSA-N
MW614.75 g/mol
LogP7.97
Rot. Bonds7

About 2-[4-(carbazol-9-ylmethyl)triazol-1-yl]-N-[2-[4-(2-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]propan-2-yl]-4-methylbenzamide

2-[4-(carbazol-9-ylmethyl)triazol-1-yl]-N-[2-[4-(2-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]propan-2-yl]-4-methylbenzamide (PubChem CID 166347108) has the molecular formula C36H31FN6OS and a molecular weight of 614.75 g/mol. Its IUPAC name is 2-[4-(carbazol-9-ylmethyl)triazol-1-yl]-N-[2-[4-(2-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]propan-2-yl]-4-methylbenzamide.

Molecular Properties

Compound Name2-[4-(carbazol-9-ylmethyl)triazol-1-yl]-N-[2-[4-(2-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]propan-2-yl]-4-methylbenzamide
PubChem CID166347108
Molecular FormulaC36H31FN6OS
Molecular Weight614.75 g/mol
Exact Mass614.23
IUPAC Name2-[4-(carbazol-9-ylmethyl)triazol-1-yl]-N-[2-[4-(2-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]propan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C)(C)c2nc(-c3ccccc3F)c(C)s2)c(-n2cc(Cn3c4ccccc4c4ccccc43)nn2)c1
InChIInChI=1S/C36H31FN6OS/c1-22-17-18-28(34(44)39-36(3,4)35-38-33(23(2)45-35)27-13-5-8-14-29(27)37)32(19-22)43-21-24(40-41-43)20-42-30-15-9-6-11-25(30)26-12-7-10-16-31(26)42/h5-19,21H,20H2,1-4H3,(H,39,44)
InChIKeySAAZECVUDXNYJC-UHFFFAOYSA-N
XLogP7.97
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.75
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(carbazol-9-ylmethyl)triazol-1-yl]-N-[2-[4-(2-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]propan-2-yl]-4-methylbenzamide?
The IUPAC name of 2-[4-(carbazol-9-ylmethyl)triazol-1-yl]-N-[2-[4-(2-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]propan-2-yl]-4-methylbenzamide (CID 166347108) is 2-[4-(carbazol-9-ylmethyl)triazol-1-yl]-N-[2-[4-(2-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]propan-2-yl]-4-methylbenzamide.
What is the SMILES notation for 2-[4-(carbazol-9-ylmethyl)triazol-1-yl]-N-[2-[4-(2-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]propan-2-yl]-4-methylbenzamide?
The canonical SMILES for 2-[4-(carbazol-9-ylmethyl)triazol-1-yl]-N-[2-[4-(2-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]propan-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC(C)(C)c2nc(-c3ccccc3F)c(C)s2)c(-n2cc(Cn3c4ccccc4c4ccccc43)nn2)c1.
What is the InChIKey of 2-[4-(carbazol-9-ylmethyl)triazol-1-yl]-N-[2-[4-(2-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]propan-2-yl]-4-methylbenzamide?
The InChIKey is SAAZECVUDXNYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31FN6OS/c1-22-17-18-28(34(44)39-36(3,4)35-38-33(23(2)45-35)27-13-5-8-14-29(27)37)32(19-22)43-21-24(40-41-43)20-42-30-15-9-6-11-25(30)26-12-7-10-16-31(26)42/h5-19,21H,20H2,1-4H3,(H,39,44).
What are the key properties of 2-[4-(carbazol-9-ylmethyl)triazol-1-yl]-N-[2-[4-(2-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]propan-2-yl]-4-methylbenzamide?
2-[4-(carbazol-9-ylmethyl)triazol-1-yl]-N-[2-[4-(2-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]propan-2-yl]-4-methylbenzamide has a molecular weight of 614.75 g/mol, XLogP of 7.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carbazol-9-ylmethyl)triazol-1-yl]-N-[2-[4-(2-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]propan-2-yl]-4-methylbenzamide is sourced from PubChem (CID 166347108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).