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

C31H39FN4O6S2 — CID 88599039

IUPACN-[ethyl(2-hydroxyethyl)sulfamoyl]-2-[[[1-[4-(2-fluoroethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide
SMILESCCN(CCO)S(=O)(=O)NC(=O)c1nc(CN(CCCc2ccccc2)C(=O)C2(c3ccc(OCCF)cc3)CC2)sc1C
InChIInChI=1S/C31H39FN4O6S2/c1-3-36(19-20-37)44(40,41)34-29(38)28-23(2)43-27(33-28)22-35(18-7-10-24-8-5-4-6-9-24)30(39)31(15-16-31)25-11-13-26(14-12-25)42-21-17-32/h4-6,8-9,11-14,37H,3,7,10,15-22H2,1-2H3,(H,34,38)
InChIKeyMSFOLCLKXBSRRK-UHFFFAOYSA-N
MW646.81 g/mol
LogP3.78
Rot. Bonds17

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

N-[ethyl(2-hydroxyethyl)sulfamoyl]-2-[[[1-[4-(2-fluoroethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide (PubChem CID 88599039) has the molecular formula C31H39FN4O6S2 and a molecular weight of 646.81 g/mol. Its IUPAC name is N-[ethyl(2-hydroxyethyl)sulfamoyl]-2-[[[1-[4-(2-fluoroethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[ethyl(2-hydroxyethyl)sulfamoyl]-2-[[[1-[4-(2-fluoroethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide
PubChem CID88599039
Molecular FormulaC31H39FN4O6S2
Molecular Weight646.81 g/mol
Exact Mass646.23
IUPAC NameN-[ethyl(2-hydroxyethyl)sulfamoyl]-2-[[[1-[4-(2-fluoroethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide
SMILESCCN(CCO)S(=O)(=O)NC(=O)c1nc(CN(CCCc2ccccc2)C(=O)C2(c3ccc(OCCF)cc3)CC2)sc1C
InChIInChI=1S/C31H39FN4O6S2/c1-3-36(19-20-37)44(40,41)34-29(38)28-23(2)43-27(33-28)22-35(18-7-10-24-8-5-4-6-9-24)30(39)31(15-16-31)25-11-13-26(14-12-25)42-21-17-32/h4-6,8-9,11-14,37H,3,7,10,15-22H2,1-2H3,(H,34,38)
InChIKeyMSFOLCLKXBSRRK-UHFFFAOYSA-N
XLogP3.78
TPSA129.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.81
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[ethyl(2-hydroxyethyl)sulfamoyl]-2-[[[1-[4-(2-fluoroethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[ethyl(2-hydroxyethyl)sulfamoyl]-2-[[[1-[4-(2-fluoroethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[ethyl(2-hydroxyethyl)sulfamoyl]-2-[[[1-[4-(2-fluoroethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide (CID 88599039) is N-[ethyl(2-hydroxyethyl)sulfamoyl]-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-[ethyl(2-hydroxyethyl)sulfamoyl]-2-[[[1-[4-(2-fluoroethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[ethyl(2-hydroxyethyl)sulfamoyl]-2-[[[1-[4-(2-fluoroethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide is CCN(CCO)S(=O)(=O)NC(=O)c1nc(CN(CCCc2ccccc2)C(=O)C2(c3ccc(OCCF)cc3)CC2)sc1C.
What is the InChIKey of N-[ethyl(2-hydroxyethyl)sulfamoyl]-2-[[[1-[4-(2-fluoroethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is MSFOLCLKXBSRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN4O6S2/c1-3-36(19-20-37)44(40,41)34-29(38)28-23(2)43-27(33-28)22-35(18-7-10-24-8-5-4-6-9-24)30(39)31(15-16-31)25-11-13-26(14-12-25)42-21-17-32/h4-6,8-9,11-14,37H,3,7,10,15-22H2,1-2H3,(H,34,38).
What are the key properties of N-[ethyl(2-hydroxyethyl)sulfamoyl]-2-[[[1-[4-(2-fluoroethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide?
N-[ethyl(2-hydroxyethyl)sulfamoyl]-2-[[[1-[4-(2-fluoroethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 646.81 g/mol, XLogP of 3.78, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[ethyl(2-hydroxyethyl)sulfamoyl]-2-[[[1-[4-(2-fluoroethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 88599039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).