2-[[[1-(4-methoxyphenyl)cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-(trifluoromethylsulfonyl)-1,3-thiazole-4-carboxamide

C27H28F3N3O5S2 — CID 70349361

IUPAC2-[[[1-(4-methoxyphenyl)cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-(trifluoromethylsulfonyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C2(C(=O)N(CCCc3ccccc3)Cc3nc(C(=O)NS(=O)(=O)C(F)(F)F)c(C)s3)CC2)cc1
InChIInChI=1S/C27H28F3N3O5S2/c1-18-23(24(34)32-40(36,37)27(28,29)30)31-22(39-18)17-33(16-6-9-19-7-4-3-5-8-19)25(35)26(14-15-26)20-10-12-21(38-2)13-11-20/h3-5,7-8,10-13H,6,9,14-17H2,1-2H3,(H,32,34)
InChIKeyMNWNGYNZACDONQ-UHFFFAOYSA-N
MW595.67 g/mol
LogP4.73
Rot. Bonds11

About 2-[[[1-(4-methoxyphenyl)cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-(trifluoromethylsulfonyl)-1,3-thiazole-4-carboxamide

2-[[[1-(4-methoxyphenyl)cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-(trifluoromethylsulfonyl)-1,3-thiazole-4-carboxamide (PubChem CID 70349361) has the molecular formula C27H28F3N3O5S2 and a molecular weight of 595.67 g/mol. Its IUPAC name is 2-[[[1-(4-methoxyphenyl)cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-(trifluoromethylsulfonyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[[1-(4-methoxyphenyl)cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-(trifluoromethylsulfonyl)-1,3-thiazole-4-carboxamide
PubChem CID70349361
Molecular FormulaC27H28F3N3O5S2
Molecular Weight595.67 g/mol
Exact Mass595.14
IUPAC Name2-[[[1-(4-methoxyphenyl)cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-(trifluoromethylsulfonyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C2(C(=O)N(CCCc3ccccc3)Cc3nc(C(=O)NS(=O)(=O)C(F)(F)F)c(C)s3)CC2)cc1
InChIInChI=1S/C27H28F3N3O5S2/c1-18-23(24(34)32-40(36,37)27(28,29)30)31-22(39-18)17-33(16-6-9-19-7-4-3-5-8-19)25(35)26(14-15-26)20-10-12-21(38-2)13-11-20/h3-5,7-8,10-13H,6,9,14-17H2,1-2H3,(H,32,34)
InChIKeyMNWNGYNZACDONQ-UHFFFAOYSA-N
XLogP4.73
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.67
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(4-methoxyphenyl)cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-(trifluoromethylsulfonyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[[1-(4-methoxyphenyl)cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-(trifluoromethylsulfonyl)-1,3-thiazole-4-carboxamide (CID 70349361) is 2-[[[1-(4-methoxyphenyl)cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-(trifluoromethylsulfonyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[[1-(4-methoxyphenyl)cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-(trifluoromethylsulfonyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[[1-(4-methoxyphenyl)cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-(trifluoromethylsulfonyl)-1,3-thiazole-4-carboxamide is COc1ccc(C2(C(=O)N(CCCc3ccccc3)Cc3nc(C(=O)NS(=O)(=O)C(F)(F)F)c(C)s3)CC2)cc1.
What is the InChIKey of 2-[[[1-(4-methoxyphenyl)cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-(trifluoromethylsulfonyl)-1,3-thiazole-4-carboxamide?
The InChIKey is MNWNGYNZACDONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O5S2/c1-18-23(24(34)32-40(36,37)27(28,29)30)31-22(39-18)17-33(16-6-9-19-7-4-3-5-8-19)25(35)26(14-15-26)20-10-12-21(38-2)13-11-20/h3-5,7-8,10-13H,6,9,14-17H2,1-2H3,(H,32,34).
What are the key properties of 2-[[[1-(4-methoxyphenyl)cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-(trifluoromethylsulfonyl)-1,3-thiazole-4-carboxamide?
2-[[[1-(4-methoxyphenyl)cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-(trifluoromethylsulfonyl)-1,3-thiazole-4-carboxamide has a molecular weight of 595.67 g/mol, XLogP of 4.73, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(4-methoxyphenyl)cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-(trifluoromethylsulfonyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 70349361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).