2-(3-methoxyphenyl)-N-[4-phenyl-5-[2-(2-phenylethyl)tetrazol-5-yl]-1,3-thiazol-2-yl]acetamide

C27H24N6O2S — CID 11648940

IUPAC2-(3-methoxyphenyl)-N-[4-phenyl-5-[2-(2-phenylethyl)tetrazol-5-yl]-1,3-thiazol-2-yl]acetamide
SMILESCOc1cccc(CC(=O)Nc2nc(-c3ccccc3)c(-c3nnn(CCc4ccccc4)n3)s2)c1
InChIInChI=1S/C27H24N6O2S/c1-35-22-14-8-11-20(17-22)18-23(34)28-27-29-24(21-12-6-3-7-13-21)25(36-27)26-30-32-33(31-26)16-15-19-9-4-2-5-10-19/h2-14,17H,15-16,18H2,1H3,(H,28,29,34)
InChIKeyDVSMWCMMCOIFLM-UHFFFAOYSA-N
MW496.60 g/mol
LogP4.90
Rot. Bonds9

About 2-(3-methoxyphenyl)-N-[4-phenyl-5-[2-(2-phenylethyl)tetrazol-5-yl]-1,3-thiazol-2-yl]acetamide

2-(3-methoxyphenyl)-N-[4-phenyl-5-[2-(2-phenylethyl)tetrazol-5-yl]-1,3-thiazol-2-yl]acetamide (PubChem CID 11648940) has the molecular formula C27H24N6O2S and a molecular weight of 496.60 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-N-[4-phenyl-5-[2-(2-phenylethyl)tetrazol-5-yl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-N-[4-phenyl-5-[2-(2-phenylethyl)tetrazol-5-yl]-1,3-thiazol-2-yl]acetamide
PubChem CID11648940
Molecular FormulaC27H24N6O2S
Molecular Weight496.60 g/mol
Exact Mass496.17
IUPAC Name2-(3-methoxyphenyl)-N-[4-phenyl-5-[2-(2-phenylethyl)tetrazol-5-yl]-1,3-thiazol-2-yl]acetamide
SMILESCOc1cccc(CC(=O)Nc2nc(-c3ccccc3)c(-c3nnn(CCc4ccccc4)n3)s2)c1
InChIInChI=1S/C27H24N6O2S/c1-35-22-14-8-11-20(17-22)18-23(34)28-27-29-24(21-12-6-3-7-13-21)25(36-27)26-30-32-33(31-26)16-15-19-9-4-2-5-10-19/h2-14,17H,15-16,18H2,1H3,(H,28,29,34)
InChIKeyDVSMWCMMCOIFLM-UHFFFAOYSA-N
XLogP4.90
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-N-[4-phenyl-5-[2-(2-phenylethyl)tetrazol-5-yl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(3-methoxyphenyl)-N-[4-phenyl-5-[2-(2-phenylethyl)tetrazol-5-yl]-1,3-thiazol-2-yl]acetamide (CID 11648940) is 2-(3-methoxyphenyl)-N-[4-phenyl-5-[2-(2-phenylethyl)tetrazol-5-yl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(3-methoxyphenyl)-N-[4-phenyl-5-[2-(2-phenylethyl)tetrazol-5-yl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(3-methoxyphenyl)-N-[4-phenyl-5-[2-(2-phenylethyl)tetrazol-5-yl]-1,3-thiazol-2-yl]acetamide is COc1cccc(CC(=O)Nc2nc(-c3ccccc3)c(-c3nnn(CCc4ccccc4)n3)s2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-N-[4-phenyl-5-[2-(2-phenylethyl)tetrazol-5-yl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is DVSMWCMMCOIFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O2S/c1-35-22-14-8-11-20(17-22)18-23(34)28-27-29-24(21-12-6-3-7-13-21)25(36-27)26-30-32-33(31-26)16-15-19-9-4-2-5-10-19/h2-14,17H,15-16,18H2,1H3,(H,28,29,34).
What are the key properties of 2-(3-methoxyphenyl)-N-[4-phenyl-5-[2-(2-phenylethyl)tetrazol-5-yl]-1,3-thiazol-2-yl]acetamide?
2-(3-methoxyphenyl)-N-[4-phenyl-5-[2-(2-phenylethyl)tetrazol-5-yl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 496.60 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-N-[4-phenyl-5-[2-(2-phenylethyl)tetrazol-5-yl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 11648940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).