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

C29H35FN4O5S2 — CID 88599067

IUPACN-(dimethylsulfamoyl)-2-[[[1-[4-(2-fluoroethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide
SMILESCc1sc(CN(CCCc2ccccc2)C(=O)C2(c3ccc(OCCF)cc3)CC2)nc1C(=O)NS(=O)(=O)N(C)C
InChIInChI=1S/C29H35FN4O5S2/c1-21-26(27(35)32-41(37,38)33(2)3)31-25(40-21)20-34(18-7-10-22-8-5-4-6-9-22)28(36)29(15-16-29)23-11-13-24(14-12-23)39-19-17-30/h4-6,8-9,11-14H,7,10,15-20H2,1-3H3,(H,32,35)
InChIKeyYHVTXNKQEZYUCP-UHFFFAOYSA-N
MW602.75 g/mol
LogP4.03
Rot. Bonds14

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

N-(dimethylsulfamoyl)-2-[[[1-[4-(2-fluoroethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide (PubChem CID 88599067) has the molecular formula C29H35FN4O5S2 and a molecular weight of 602.75 g/mol. Its IUPAC name is N-(dimethylsulfamoyl)-2-[[[1-[4-(2-fluoroethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(dimethylsulfamoyl)-2-[[[1-[4-(2-fluoroethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide
PubChem CID88599067
Molecular FormulaC29H35FN4O5S2
Molecular Weight602.75 g/mol
Exact Mass602.20
IUPAC NameN-(dimethylsulfamoyl)-2-[[[1-[4-(2-fluoroethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide
SMILESCc1sc(CN(CCCc2ccccc2)C(=O)C2(c3ccc(OCCF)cc3)CC2)nc1C(=O)NS(=O)(=O)N(C)C
InChIInChI=1S/C29H35FN4O5S2/c1-21-26(27(35)32-41(37,38)33(2)3)31-25(40-21)20-34(18-7-10-22-8-5-4-6-9-22)28(36)29(15-16-29)23-11-13-24(14-12-23)39-19-17-30/h4-6,8-9,11-14H,7,10,15-20H2,1-3H3,(H,32,35)
InChIKeyYHVTXNKQEZYUCP-UHFFFAOYSA-N
XLogP4.03
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.75
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(dimethylsulfamoyl)-2-[[[1-[4-(2-fluoroethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(dimethylsulfamoyl)-2-[[[1-[4-(2-fluoroethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide (CID 88599067) is N-(dimethylsulfamoyl)-2-[[[1-[4-(2-fluoroethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(dimethylsulfamoyl)-2-[[[1-[4-(2-fluoroethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(dimethylsulfamoyl)-2-[[[1-[4-(2-fluoroethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide is Cc1sc(CN(CCCc2ccccc2)C(=O)C2(c3ccc(OCCF)cc3)CC2)nc1C(=O)NS(=O)(=O)N(C)C.
What is the InChIKey of N-(dimethylsulfamoyl)-2-[[[1-[4-(2-fluoroethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is YHVTXNKQEZYUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O5S2/c1-21-26(27(35)32-41(37,38)33(2)3)31-25(40-21)20-34(18-7-10-22-8-5-4-6-9-22)28(36)29(15-16-29)23-11-13-24(14-12-23)39-19-17-30/h4-6,8-9,11-14H,7,10,15-20H2,1-3H3,(H,32,35).
What are the key properties of N-(dimethylsulfamoyl)-2-[[[1-[4-(2-fluoroethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide?
N-(dimethylsulfamoyl)-2-[[[1-[4-(2-fluoroethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 602.75 g/mol, XLogP of 4.03, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dimethylsulfamoyl)-2-[[[1-[4-(2-fluoroethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 88599067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).