N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide

C27H34N4O4S — CID 3509718

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2csc(CN(C(=O)Nc3c(C)cccc3C)C(C)C)n2)cc1OC
InChIInChI=1S/C27H34N4O4S/c1-17(2)31(27(33)30-25-18(3)8-7-9-19(25)4)15-24-29-21(16-36-24)26(32)28-13-12-20-10-11-22(34-5)23(14-20)35-6/h7-11,14,16-17H,12-13,15H2,1-6H3,(H,28,32)(H,30,33)
InChIKeyGJOCPPPQVRPTPY-UHFFFAOYSA-N
MW510.66 g/mol
LogP5.19
Rot. Bonds10

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 3509718) has the molecular formula C27H34N4O4S and a molecular weight of 510.66 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
PubChem CID3509718
Molecular FormulaC27H34N4O4S
Molecular Weight510.66 g/mol
Exact Mass510.23
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2csc(CN(C(=O)Nc3c(C)cccc3C)C(C)C)n2)cc1OC
InChIInChI=1S/C27H34N4O4S/c1-17(2)31(27(33)30-25-18(3)8-7-9-19(25)4)15-24-29-21(16-36-24)26(32)28-13-12-20-10-11-22(34-5)23(14-20)35-6/h7-11,14,16-17H,12-13,15H2,1-6H3,(H,28,32)(H,30,33)
InChIKeyGJOCPPPQVRPTPY-UHFFFAOYSA-N
XLogP5.19
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide
CID 4031134
2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
CID 1199614
2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 1199633
N-benzyl-2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 4559671
2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 3997115
2-[[(4-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide
CID 1199747
2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 1031981
N-[5-(diethylamino)pentan-2-yl]-2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
CID 4208168
2-[[(4-tert-butylphenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide
CID 4550338
2-(2-aminoethyl)-N-[3-(3,4-dimethoxyphenyl)propyl]-1,3-thiazole-4-carboxamide
CID 120626306
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
2-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-(2-methoxyethyl)pyridine-2,6-dicarboxamide
CID 109095683

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide (CID 3509718) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide is COc1ccc(CCNC(=O)c2csc(CN(C(=O)Nc3c(C)cccc3C)C(C)C)n2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is GJOCPPPQVRPTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4S/c1-17(2)31(27(33)30-25-18(3)8-7-9-19(25)4)15-24-29-21(16-36-24)26(32)28-13-12-20-10-11-22(34-5)23(14-20)35-6/h7-11,14,16-17H,12-13,15H2,1-6H3,(H,28,32)(H,30,33).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 510.66 g/mol, XLogP of 5.19, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3509718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).