N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide

C22H24N4O4S — CID 16897039

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2sc(NC(=O)Nc3ccccc3)nc2C)cc1OC
InChIInChI=1S/C22H24N4O4S/c1-14-19(31-22(24-14)26-21(28)25-16-7-5-4-6-8-16)20(27)23-12-11-15-9-10-17(29-2)18(13-15)30-3/h4-10,13H,11-12H2,1-3H3,(H,23,27)(H2,24,25,26,28)
InChIKeyVWOPCJSETFAVIY-UHFFFAOYSA-N
MW440.53 g/mol
LogP4.09
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide (PubChem CID 16897039) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide
PubChem CID16897039
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2sc(NC(=O)Nc3ccccc3)nc2C)cc1OC
InChIInChI=1S/C22H24N4O4S/c1-14-19(31-22(24-14)26-21(28)25-16-7-5-4-6-8-16)20(27)23-12-11-15-9-10-17(29-2)18(13-15)30-3/h4-10,13H,11-12H2,1-3H3,(H,23,27)(H2,24,25,26,28)
InChIKeyVWOPCJSETFAVIY-UHFFFAOYSA-N
XLogP4.09
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide
CID 16897177
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-thiazole-5-carboxamide
CID 16944828
N-[2-(4-chlorophenyl)ethyl]-4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide
CID 16839644
N-[(4-chlorophenyl)methyl]-4-methyl-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide
CID 16897032
N-(3-methoxyphenyl)-4-methyl-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide
CID 16897062
1-[3-(3,4-dimethoxyphenyl)propyl]-3-phenylurea
CID 48559749
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
CID 110387103
2-[(4-chlorophenyl)carbamoylamino]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 16897590
N-(5-chloro-2-methoxyphenyl)-2-[(3-chlorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 16897513
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-4-propan-2-yl-1,3-thiazole-5-carboxamide
CID 110676447
4-methyl-2-[(4-methylphenyl)carbamoylamino]-N-propyl-1,3-thiazole-5-carboxamide
CID 16897288
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methyl-1,3-thiazol-2-yl)urea
CID 108891338

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide (CID 16897039) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide is COc1ccc(CCNC(=O)c2sc(NC(=O)Nc3ccccc3)nc2C)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide?
The InChIKey is VWOPCJSETFAVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-14-19(31-22(24-14)26-21(28)25-16-7-5-4-6-8-16)20(27)23-12-11-15-9-10-17(29-2)18(13-15)30-3/h4-10,13H,11-12H2,1-3H3,(H,23,27)(H2,24,25,26,28).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide has a molecular weight of 440.53 g/mol, XLogP of 4.09, 8 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]-4-methyl-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 16897039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).