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

C28H33FN4O5S2 — CID 70349325

IUPACN-(dimethylsulfamoyl)-2-[[(2-fluoro-3-phenylpropyl)-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C2(C(=O)N(Cc3nc(C(=O)NS(=O)(=O)N(C)C)c(C)s3)CC(F)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H33FN4O5S2/c1-19-25(26(34)31-40(36,37)32(2)3)30-24(39-19)18-33(17-22(29)16-20-8-6-5-7-9-20)27(35)28(14-15-28)21-10-12-23(38-4)13-11-21/h5-13,22H,14-18H2,1-4H3,(H,31,34)
InChIKeyKYTIHWVAKFQFDN-UHFFFAOYSA-N
MW588.73 g/mol
LogP3.64
Rot. Bonds12

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

N-(dimethylsulfamoyl)-2-[[(2-fluoro-3-phenylpropyl)-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide (PubChem CID 70349325) has the molecular formula C28H33FN4O5S2 and a molecular weight of 588.73 g/mol. Its IUPAC name is N-(dimethylsulfamoyl)-2-[[(2-fluoro-3-phenylpropyl)-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(dimethylsulfamoyl)-2-[[(2-fluoro-3-phenylpropyl)-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide
PubChem CID70349325
Molecular FormulaC28H33FN4O5S2
Molecular Weight588.73 g/mol
Exact Mass588.19
IUPAC NameN-(dimethylsulfamoyl)-2-[[(2-fluoro-3-phenylpropyl)-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C2(C(=O)N(Cc3nc(C(=O)NS(=O)(=O)N(C)C)c(C)s3)CC(F)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H33FN4O5S2/c1-19-25(26(34)31-40(36,37)32(2)3)30-24(39-19)18-33(17-22(29)16-20-8-6-5-7-9-20)27(35)28(14-15-28)21-10-12-23(38-4)13-11-21/h5-13,22H,14-18H2,1-4H3,(H,31,34)
InChIKeyKYTIHWVAKFQFDN-UHFFFAOYSA-N
XLogP3.64
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.73
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(dimethylsulfamoyl)-2-[[(2-fluoro-3-phenylpropyl)-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(dimethylsulfamoyl)-2-[[(2-fluoro-3-phenylpropyl)-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide (CID 70349325) is N-(dimethylsulfamoyl)-2-[[(2-fluoro-3-phenylpropyl)-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(dimethylsulfamoyl)-2-[[(2-fluoro-3-phenylpropyl)-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(dimethylsulfamoyl)-2-[[(2-fluoro-3-phenylpropyl)-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide is COc1ccc(C2(C(=O)N(Cc3nc(C(=O)NS(=O)(=O)N(C)C)c(C)s3)CC(F)Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-(dimethylsulfamoyl)-2-[[(2-fluoro-3-phenylpropyl)-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is KYTIHWVAKFQFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O5S2/c1-19-25(26(34)31-40(36,37)32(2)3)30-24(39-19)18-33(17-22(29)16-20-8-6-5-7-9-20)27(35)28(14-15-28)21-10-12-23(38-4)13-11-21/h5-13,22H,14-18H2,1-4H3,(H,31,34).
What are the key properties of N-(dimethylsulfamoyl)-2-[[(2-fluoro-3-phenylpropyl)-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide?
N-(dimethylsulfamoyl)-2-[[(2-fluoro-3-phenylpropyl)-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 588.73 g/mol, XLogP of 3.64, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dimethylsulfamoyl)-2-[[(2-fluoro-3-phenylpropyl)-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 70349325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).