2-[[3-(5-chlorothiophen-2-yl)propyl-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-N-(dimethylsulfamoyl)-5-methyl-1,3-thiazole-4-carboxamide

C26H31ClN4O5S3 — CID 56943620

IUPAC2-[[3-(5-chlorothiophen-2-yl)propyl-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-N-(dimethylsulfamoyl)-5-methyl-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C2(C(=O)N(CCCc3ccc(Cl)s3)Cc3nc(C(=O)NS(=O)(=O)N(C)C)c(C)s3)CC2)cc1
InChIInChI=1S/C26H31ClN4O5S3/c1-17-23(24(32)29-39(34,35)30(2)3)28-22(37-17)16-31(15-5-6-20-11-12-21(27)38-20)25(33)26(13-14-26)18-7-9-19(36-4)10-8-18/h7-12H,5-6,13-16H2,1-4H3,(H,29,32)
InChIKeyVYKJMIRTUGRCDX-UHFFFAOYSA-N
MW611.21 g/mol
LogP4.40
Rot. Bonds12

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

2-[[3-(5-chlorothiophen-2-yl)propyl-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-N-(dimethylsulfamoyl)-5-methyl-1,3-thiazole-4-carboxamide (PubChem CID 56943620) has the molecular formula C26H31ClN4O5S3 and a molecular weight of 611.21 g/mol. Its IUPAC name is 2-[[3-(5-chlorothiophen-2-yl)propyl-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-N-(dimethylsulfamoyl)-5-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[3-(5-chlorothiophen-2-yl)propyl-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-N-(dimethylsulfamoyl)-5-methyl-1,3-thiazole-4-carboxamide
PubChem CID56943620
Molecular FormulaC26H31ClN4O5S3
Molecular Weight611.21 g/mol
Exact Mass610.11
IUPAC Name2-[[3-(5-chlorothiophen-2-yl)propyl-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-N-(dimethylsulfamoyl)-5-methyl-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C2(C(=O)N(CCCc3ccc(Cl)s3)Cc3nc(C(=O)NS(=O)(=O)N(C)C)c(C)s3)CC2)cc1
InChIInChI=1S/C26H31ClN4O5S3/c1-17-23(24(32)29-39(34,35)30(2)3)28-22(37-17)16-31(15-5-6-20-11-12-21(27)38-20)25(33)26(13-14-26)18-7-9-19(36-4)10-8-18/h7-12H,5-6,13-16H2,1-4H3,(H,29,32)
InChIKeyVYKJMIRTUGRCDX-UHFFFAOYSA-N
XLogP4.40
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.21
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[3-(5-chlorothiophen-2-yl)propyl-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-N-(dimethylsulfamoyl)-5-methyl-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(5-chlorothiophen-2-yl)propyl-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-N-(dimethylsulfamoyl)-5-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[3-(5-chlorothiophen-2-yl)propyl-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-N-(dimethylsulfamoyl)-5-methyl-1,3-thiazole-4-carboxamide (CID 56943620) is 2-[[3-(5-chlorothiophen-2-yl)propyl-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-N-(dimethylsulfamoyl)-5-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[3-(5-chlorothiophen-2-yl)propyl-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-N-(dimethylsulfamoyl)-5-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[3-(5-chlorothiophen-2-yl)propyl-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-N-(dimethylsulfamoyl)-5-methyl-1,3-thiazole-4-carboxamide is COc1ccc(C2(C(=O)N(CCCc3ccc(Cl)s3)Cc3nc(C(=O)NS(=O)(=O)N(C)C)c(C)s3)CC2)cc1.
What is the InChIKey of 2-[[3-(5-chlorothiophen-2-yl)propyl-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-N-(dimethylsulfamoyl)-5-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is VYKJMIRTUGRCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O5S3/c1-17-23(24(32)29-39(34,35)30(2)3)28-22(37-17)16-31(15-5-6-20-11-12-21(27)38-20)25(33)26(13-14-26)18-7-9-19(36-4)10-8-18/h7-12H,5-6,13-16H2,1-4H3,(H,29,32).
What are the key properties of 2-[[3-(5-chlorothiophen-2-yl)propyl-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-N-(dimethylsulfamoyl)-5-methyl-1,3-thiazole-4-carboxamide?
2-[[3-(5-chlorothiophen-2-yl)propyl-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-N-(dimethylsulfamoyl)-5-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 611.21 g/mol, XLogP of 4.40, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(5-chlorothiophen-2-yl)propyl-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-N-(dimethylsulfamoyl)-5-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 56943620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).