ethyl 4-[4-[2-[[2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanoyl]amino]-1,3-thiazol-5-yl]triazol-1-yl]butanoate

C28H35N5O6S2 — CID 56640460

IUPACethyl 4-[4-[2-[[2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanoyl]amino]-1,3-thiazol-5-yl]triazol-1-yl]butanoate
SMILESCCOC(=O)CCCn1cc(-c2cnc(NC(=O)C(CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)nn1
InChIInChI=1S/C28H35N5O6S2/c1-2-39-26(34)4-3-13-33-18-24(31-32-33)25-17-29-28(40-25)30-27(35)23(16-19-11-14-38-15-12-19)20-5-7-21(8-6-20)41(36,37)22-9-10-22/h5-8,17-19,22-23H,2-4,9-16H2,1H3,(H,29,30,35)
InChIKeyJGDYMYUBVOQLSG-UHFFFAOYSA-N
MW601.75 g/mol
LogP4.22
Rot. Bonds13

About ethyl 4-[4-[2-[[2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanoyl]amino]-1,3-thiazol-5-yl]triazol-1-yl]butanoate

ethyl 4-[4-[2-[[2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanoyl]amino]-1,3-thiazol-5-yl]triazol-1-yl]butanoate (PubChem CID 56640460) has the molecular formula C28H35N5O6S2 and a molecular weight of 601.75 g/mol. Its IUPAC name is ethyl 4-[4-[2-[[2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanoyl]amino]-1,3-thiazol-5-yl]triazol-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[2-[[2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanoyl]amino]-1,3-thiazol-5-yl]triazol-1-yl]butanoate
PubChem CID56640460
Molecular FormulaC28H35N5O6S2
Molecular Weight601.75 g/mol
Exact Mass601.20
IUPAC Nameethyl 4-[4-[2-[[2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanoyl]amino]-1,3-thiazol-5-yl]triazol-1-yl]butanoate
SMILESCCOC(=O)CCCn1cc(-c2cnc(NC(=O)C(CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)nn1
InChIInChI=1S/C28H35N5O6S2/c1-2-39-26(34)4-3-13-33-18-24(31-32-33)25-17-29-28(40-25)30-27(35)23(16-19-11-14-38-15-12-19)20-5-7-21(8-6-20)41(36,37)22-9-10-22/h5-8,17-19,22-23H,2-4,9-16H2,1H3,(H,29,30,35)
InChIKeyJGDYMYUBVOQLSG-UHFFFAOYSA-N
XLogP4.22
TPSA142.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

(2R)-2-(4-cyclopropylsulfonylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
CID 24906075
(2R)-2-(4-cyclopropylsulfonylphenyl)-N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(oxan-4-yl)propanamide
CID 59649354
(2R)-N-[5-(3-acetylphenoxy)-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanamide
CID 88972975
(2R)-2-(4-cyclopropylsulfonylphenyl)-N-[4-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]-3-(oxan-4-yl)propanamide
CID 46195122
(2R)-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)-N-[5-[3-(2H-tetrazol-5-yl)phenoxy]-1,3-thiazol-2-yl]propanamide
CID 24780394
(3S)-3-[2-(4-cyclopropylsulfonylphenyl)-3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-N-methylpyrrolidine-1-carboxamide
CID 138556674
3-[2-(4-cyclopropylsulfonylphenyl)-3-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-oxopropyl]-N-propylpyrrolidine-1-carboxamide
CID 118268348
2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)-N-pyrazin-2-ylpropanamide
CID 21093931
N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[2-(methylamino)ethylsulfamoyl]phenyl]-3-(oxan-4-yl)propanamide
CID 21094198
N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[2-(dimethylamino)ethylsulfamoyl]phenyl]-3-(oxan-4-yl)propanamide
CID 21094197
(2R)-2-(4-cyclopropylsulfonyl-2-oxo-1-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
CID 24957757
(2R)-2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)-N-(1,2-oxazol-3-yl)propanamide
CID 58860827

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-[[2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanoyl]amino]-1,3-thiazol-5-yl]triazol-1-yl]butanoate?
The IUPAC name of ethyl 4-[4-[2-[[2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanoyl]amino]-1,3-thiazol-5-yl]triazol-1-yl]butanoate (CID 56640460) is ethyl 4-[4-[2-[[2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanoyl]amino]-1,3-thiazol-5-yl]triazol-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[4-[2-[[2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanoyl]amino]-1,3-thiazol-5-yl]triazol-1-yl]butanoate?
The canonical SMILES for ethyl 4-[4-[2-[[2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanoyl]amino]-1,3-thiazol-5-yl]triazol-1-yl]butanoate is CCOC(=O)CCCn1cc(-c2cnc(NC(=O)C(CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)nn1.
What is the InChIKey of ethyl 4-[4-[2-[[2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanoyl]amino]-1,3-thiazol-5-yl]triazol-1-yl]butanoate?
The InChIKey is JGDYMYUBVOQLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O6S2/c1-2-39-26(34)4-3-13-33-18-24(31-32-33)25-17-29-28(40-25)30-27(35)23(16-19-11-14-38-15-12-19)20-5-7-21(8-6-20)41(36,37)22-9-10-22/h5-8,17-19,22-23H,2-4,9-16H2,1H3,(H,29,30,35).
What are the key properties of ethyl 4-[4-[2-[[2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanoyl]amino]-1,3-thiazol-5-yl]triazol-1-yl]butanoate?
ethyl 4-[4-[2-[[2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanoyl]amino]-1,3-thiazol-5-yl]triazol-1-yl]butanoate has a molecular weight of 601.75 g/mol, XLogP of 4.22, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-[[2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanoyl]amino]-1,3-thiazol-5-yl]triazol-1-yl]butanoate is sourced from PubChem (CID 56640460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).