N-[2-(4-ethylphenyl)phenyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

C33H35N3O5S — CID 59210143

IUPACN-[2-(4-ethylphenyl)phenyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCCc1ccc(-c2ccccc2NC(=O)c2csc(C3CCN(C(=O)c4ccc(OC)c(OC)c4OC)CC3)n2)cc1
InChIInChI=1S/C33H35N3O5S/c1-5-21-10-12-22(13-11-21)24-8-6-7-9-26(24)34-31(37)27-20-42-32(35-27)23-16-18-36(19-17-23)33(38)25-14-15-28(39-2)30(41-4)29(25)40-3/h6-15,20,23H,5,16-19H2,1-4H3,(H,34,37)
InChIKeyLGIOBCSPWZOABC-UHFFFAOYSA-N
MW585.73 g/mol
LogP6.67
Rot. Bonds9

About N-[2-(4-ethylphenyl)phenyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-[2-(4-ethylphenyl)phenyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 59210143) has the molecular formula C33H35N3O5S and a molecular weight of 585.73 g/mol. Its IUPAC name is N-[2-(4-ethylphenyl)phenyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-ethylphenyl)phenyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID59210143
Molecular FormulaC33H35N3O5S
Molecular Weight585.73 g/mol
Exact Mass585.23
IUPAC NameN-[2-(4-ethylphenyl)phenyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCCc1ccc(-c2ccccc2NC(=O)c2csc(C3CCN(C(=O)c4ccc(OC)c(OC)c4OC)CC3)n2)cc1
InChIInChI=1S/C33H35N3O5S/c1-5-21-10-12-22(13-11-21)24-8-6-7-9-26(24)34-31(37)27-20-42-32(35-27)23-16-18-36(19-17-23)33(38)25-14-15-28(39-2)30(41-4)29(25)40-3/h6-15,20,23H,5,16-19H2,1-4H3,(H,34,37)
InChIKeyLGIOBCSPWZOABC-UHFFFAOYSA-N
XLogP6.67
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.73
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

butyl 4-[4-[[2-(4-ethylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 59209675
N-[2-(4-ethylphenyl)phenyl]-2-[1-(methoxymethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208980
2-[1-(ethylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59208694
N-[2-(4-ethylphenyl)phenyl]-2-[1-(2-ethylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209367
ethyl 2-[[4-[4-[[2-(4-ethylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]acetate
CID 59209605
2-[1-(butylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59208989
N-[2-(4-ethylphenyl)phenyl]-2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209045
N-[2-(4-ethylphenyl)phenyl]-2-[1-(prop-2-ynylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59210081
N-(thiophen-2-ylmethyl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3854593
[4-[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 3797595
N-(2H-benzotriazol-5-yl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 6413470
N-[2-(4-ethylphenyl)phenyl]-2-[1-(3-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209556

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylphenyl)phenyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(4-ethylphenyl)phenyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 59210143) is N-[2-(4-ethylphenyl)phenyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-ethylphenyl)phenyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(4-ethylphenyl)phenyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is CCc1ccc(-c2ccccc2NC(=O)c2csc(C3CCN(C(=O)c4ccc(OC)c(OC)c4OC)CC3)n2)cc1.
What is the InChIKey of N-[2-(4-ethylphenyl)phenyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is LGIOBCSPWZOABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O5S/c1-5-21-10-12-22(13-11-21)24-8-6-7-9-26(24)34-31(37)27-20-42-32(35-27)23-16-18-36(19-17-23)33(38)25-14-15-28(39-2)30(41-4)29(25)40-3/h6-15,20,23H,5,16-19H2,1-4H3,(H,34,37).
What are the key properties of N-[2-(4-ethylphenyl)phenyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-[2-(4-ethylphenyl)phenyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 585.73 g/mol, XLogP of 6.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethylphenyl)phenyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59210143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).