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

C28H33FN4O5S2 — CID 70349334

IUPACN-(dimethylsulfamoyl)-2-[[[1-[4-(fluoromethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide
SMILESCc1sc(CN(CCCc2ccccc2)C(=O)C2(c3ccc(OCF)cc3)CC2)nc1C(=O)NS(=O)(=O)N(C)C
InChIInChI=1S/C28H33FN4O5S2/c1-20-25(26(34)31-40(36,37)32(2)3)30-24(39-20)18-33(17-7-10-21-8-5-4-6-9-21)27(35)28(15-16-28)22-11-13-23(14-12-22)38-19-29/h4-6,8-9,11-14H,7,10,15-19H2,1-3H3,(H,31,34)
InChIKeyAOELUTNDDHVPJV-UHFFFAOYSA-N
MW588.73 g/mol
LogP3.99
Rot. Bonds13

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

N-(dimethylsulfamoyl)-2-[[[1-[4-(fluoromethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide (PubChem CID 70349334) has the molecular formula C28H33FN4O5S2 and a molecular weight of 588.73 g/mol. Its IUPAC name is N-(dimethylsulfamoyl)-2-[[[1-[4-(fluoromethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(dimethylsulfamoyl)-2-[[[1-[4-(fluoromethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide
PubChem CID70349334
Molecular FormulaC28H33FN4O5S2
Molecular Weight588.73 g/mol
Exact Mass588.19
IUPAC NameN-(dimethylsulfamoyl)-2-[[[1-[4-(fluoromethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide
SMILESCc1sc(CN(CCCc2ccccc2)C(=O)C2(c3ccc(OCF)cc3)CC2)nc1C(=O)NS(=O)(=O)N(C)C
InChIInChI=1S/C28H33FN4O5S2/c1-20-25(26(34)31-40(36,37)32(2)3)30-24(39-20)18-33(17-7-10-21-8-5-4-6-9-21)27(35)28(15-16-28)22-11-13-23(14-12-22)38-19-29/h4-6,8-9,11-14H,7,10,15-19H2,1-3H3,(H,31,34)
InChIKeyAOELUTNDDHVPJV-UHFFFAOYSA-N
XLogP3.99
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.73
LogP ≤ 53.99
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-(fluoromethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(dimethylsulfamoyl)-2-[[[1-[4-(fluoromethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide (CID 70349334) is N-(dimethylsulfamoyl)-2-[[[1-[4-(fluoromethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(dimethylsulfamoyl)-2-[[[1-[4-(fluoromethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(dimethylsulfamoyl)-2-[[[1-[4-(fluoromethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide is Cc1sc(CN(CCCc2ccccc2)C(=O)C2(c3ccc(OCF)cc3)CC2)nc1C(=O)NS(=O)(=O)N(C)C.
What is the InChIKey of N-(dimethylsulfamoyl)-2-[[[1-[4-(fluoromethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is AOELUTNDDHVPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O5S2/c1-20-25(26(34)31-40(36,37)32(2)3)30-24(39-20)18-33(17-7-10-21-8-5-4-6-9-21)27(35)28(15-16-28)22-11-13-23(14-12-22)38-19-29/h4-6,8-9,11-14H,7,10,15-19H2,1-3H3,(H,31,34).
What are the key properties of N-(dimethylsulfamoyl)-2-[[[1-[4-(fluoromethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide?
N-(dimethylsulfamoyl)-2-[[[1-[4-(fluoromethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 588.73 g/mol, XLogP of 3.99, 13 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-(fluoromethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 70349334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).