N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,3-diphenylprop-2-enylcarbamoylamino)-1,3-thiazole-4-carboxamide

C30H30N4O4S — CID 139716073

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,3-diphenylprop-2-enylcarbamoylamino)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2csc(NC(=O)NCC=C(c3ccccc3)c3ccccc3)n2)cc1OC
InChIInChI=1S/C30H30N4O4S/c1-37-26-14-13-21(19-27(26)38-2)15-17-31-28(35)25-20-39-30(33-25)34-29(36)32-18-16-24(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,16,19-20H,15,17-18H2,1-2H3,(H,31,35)(H2,32,33,34,36)
InChIKeyZUONPCAYQYEKMI-UHFFFAOYSA-N
MW542.66 g/mol
LogP5.39
Rot. Bonds11

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,3-diphenylprop-2-enylcarbamoylamino)-1,3-thiazole-4-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,3-diphenylprop-2-enylcarbamoylamino)-1,3-thiazole-4-carboxamide (PubChem CID 139716073) has the molecular formula C30H30N4O4S and a molecular weight of 542.66 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,3-diphenylprop-2-enylcarbamoylamino)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,3-diphenylprop-2-enylcarbamoylamino)-1,3-thiazole-4-carboxamide
PubChem CID139716073
Molecular FormulaC30H30N4O4S
Molecular Weight542.66 g/mol
Exact Mass542.20
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,3-diphenylprop-2-enylcarbamoylamino)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2csc(NC(=O)NCC=C(c3ccccc3)c3ccccc3)n2)cc1OC
InChIInChI=1S/C30H30N4O4S/c1-37-26-14-13-21(19-27(26)38-2)15-17-31-28(35)25-20-39-30(33-25)34-29(36)32-18-16-24(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,16,19-20H,15,17-18H2,1-2H3,(H,31,35)(H2,32,33,34,36)
InChIKeyZUONPCAYQYEKMI-UHFFFAOYSA-N
XLogP5.39
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.66
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(carboxymethoxy)-4-[2-[[2-(3,3-diphenylprop-2-enoylamino)-1,3-thiazole-4-carbonyl]amino]ethyl]phenoxy]acetic acid
CID 139716055
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methyl-1,3-thiazol-2-yl)urea
CID 108891338
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-2-yl-1,3-thiazole-4-carboxamide
CID 48846690
2-(3,4-dimethoxyanilino)-N-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 16955399
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-pyridin-2-ylindole-2-carbonyl)amino]-1,3-thiazole-4-carboxamide
CID 139716187
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide
CID 16897039
1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-3-(4-methyl-1,3-thiazol-2-yl)urea
CID 108891596
2-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-(2-methoxyethyl)pyridine-2,6-dicarboxamide
CID 109095683
2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 1031981
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)urea
CID 108891342
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1-phenylpyrazole-3-carboxamide
CID 110372761
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]ethyl]-2-[(2,4,5-trimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide;hydrochloride
CID 19611084

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,3-diphenylprop-2-enylcarbamoylamino)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,3-diphenylprop-2-enylcarbamoylamino)-1,3-thiazole-4-carboxamide (CID 139716073) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,3-diphenylprop-2-enylcarbamoylamino)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,3-diphenylprop-2-enylcarbamoylamino)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,3-diphenylprop-2-enylcarbamoylamino)-1,3-thiazole-4-carboxamide is COc1ccc(CCNC(=O)c2csc(NC(=O)NCC=C(c3ccccc3)c3ccccc3)n2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,3-diphenylprop-2-enylcarbamoylamino)-1,3-thiazole-4-carboxamide?
The InChIKey is ZUONPCAYQYEKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O4S/c1-37-26-14-13-21(19-27(26)38-2)15-17-31-28(35)25-20-39-30(33-25)34-29(36)32-18-16-24(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,16,19-20H,15,17-18H2,1-2H3,(H,31,35)(H2,32,33,34,36).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,3-diphenylprop-2-enylcarbamoylamino)-1,3-thiazole-4-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,3-diphenylprop-2-enylcarbamoylamino)-1,3-thiazole-4-carboxamide has a molecular weight of 542.66 g/mol, XLogP of 5.39, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,3-diphenylprop-2-enylcarbamoylamino)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 139716073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).