2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide

C26H30Cl2N4O4S — CID 3997115

IUPAC2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CCN(C)C(=O)c2csc(CN(C(=O)Nc3ccc(Cl)c(Cl)c3)C(C)C)n2)cc1OC
InChIInChI=1S/C26H30Cl2N4O4S/c1-16(2)32(26(34)29-18-7-8-19(27)20(28)13-18)14-24-30-21(15-37-24)25(33)31(3)11-10-17-6-9-22(35-4)23(12-17)36-5/h6-9,12-13,15-16H,10-11,14H2,1-5H3,(H,29,34)
InChIKeyGYQUYCGQBWYIED-UHFFFAOYSA-N
MW565.52 g/mol
LogP6.22
Rot. Bonds10

About 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide

2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide (PubChem CID 3997115) has the molecular formula C26H30Cl2N4O4S and a molecular weight of 565.52 g/mol. Its IUPAC name is 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide
PubChem CID3997115
Molecular FormulaC26H30Cl2N4O4S
Molecular Weight565.52 g/mol
Exact Mass564.14
IUPAC Name2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CCN(C)C(=O)c2csc(CN(C(=O)Nc3ccc(Cl)c(Cl)c3)C(C)C)n2)cc1OC
InChIInChI=1S/C26H30Cl2N4O4S/c1-16(2)32(26(34)29-18-7-8-19(27)20(28)13-18)14-24-30-21(15-37-24)25(33)31(3)11-10-17-6-9-22(35-4)23(12-17)36-5/h6-9,12-13,15-16H,10-11,14H2,1-5H3,(H,29,34)
InChIKeyGYQUYCGQBWYIED-UHFFFAOYSA-N
XLogP6.22
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.52
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
CID 1196474
2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 1196095
2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 1199441
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 4191809
2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 1199478
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
CID 3509718
2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[5-(diethylamino)pentan-2-yl]-1,3-thiazole-4-carboxamide
CID 3523132
2-[[1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 3680136
2-[[(4-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N,N-diethyl-1,3-thiazole-4-carboxamide
CID 1199390
2-[[(3,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 4263175
2-[[(4-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide
CID 1199747
(2R)-N-(3-chloro-4-methoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide
CID 9461401

Frequently Asked Questions

What is the IUPAC name of 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide (CID 3997115) is 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide is COc1ccc(CCN(C)C(=O)c2csc(CN(C(=O)Nc3ccc(Cl)c(Cl)c3)C(C)C)n2)cc1OC.
What is the InChIKey of 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is GYQUYCGQBWYIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N4O4S/c1-16(2)32(26(34)29-18-7-8-19(27)20(28)13-18)14-24-30-21(15-37-24)25(33)31(3)11-10-17-6-9-22(35-4)23(12-17)36-5/h6-9,12-13,15-16H,10-11,14H2,1-5H3,(H,29,34).
What are the key properties of 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide?
2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 565.52 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3997115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).