methyl 2-[3-[2-[(4-methoxyphenyl)carbamoylamino]-1,3-thiazol-4-yl]propanoylamino]benzoate

C22H22N4O5S — CID 27453750

IUPACmethyl 2-[3-[2-[(4-methoxyphenyl)carbamoylamino]-1,3-thiazol-4-yl]propanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCc1csc(NC(=O)Nc2ccc(OC)cc2)n1
InChIInChI=1S/C22H22N4O5S/c1-30-16-10-7-14(8-11-16)23-21(29)26-22-24-15(13-32-22)9-12-19(27)25-18-6-4-3-5-17(18)20(28)31-2/h3-8,10-11,13H,9,12H2,1-2H3,(H,25,27)(H2,23,24,26,29)
InChIKeyGRSIPKCVVLEJFR-UHFFFAOYSA-N
MW454.51 g/mol
LogP4.15
Rot. Bonds8

About methyl 2-[3-[2-[(4-methoxyphenyl)carbamoylamino]-1,3-thiazol-4-yl]propanoylamino]benzoate

methyl 2-[3-[2-[(4-methoxyphenyl)carbamoylamino]-1,3-thiazol-4-yl]propanoylamino]benzoate (PubChem CID 27453750) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is methyl 2-[3-[2-[(4-methoxyphenyl)carbamoylamino]-1,3-thiazol-4-yl]propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-[2-[(4-methoxyphenyl)carbamoylamino]-1,3-thiazol-4-yl]propanoylamino]benzoate
PubChem CID27453750
Molecular FormulaC22H22N4O5S
Molecular Weight454.51 g/mol
Exact Mass454.13
IUPAC Namemethyl 2-[3-[2-[(4-methoxyphenyl)carbamoylamino]-1,3-thiazol-4-yl]propanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCc1csc(NC(=O)Nc2ccc(OC)cc2)n1
InChIInChI=1S/C22H22N4O5S/c1-30-16-10-7-14(8-11-16)23-21(29)26-22-24-15(13-32-22)9-12-19(27)25-18-6-4-3-5-17(18)20(28)31-2/h3-8,10-11,13H,9,12H2,1-2H3,(H,25,27)(H2,23,24,26,29)
InChIKeyGRSIPKCVVLEJFR-UHFFFAOYSA-N
XLogP4.15
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-[(4-methoxyphenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-naphthalen-1-ylpropanamide
CID 27453760
N-(3,5-dimethylphenyl)-3-[2-[(4-methoxyphenyl)carbamoylamino]-1,3-thiazol-4-yl]propanamide
CID 27453781
N-(3-methoxyphenyl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide
CID 27453418
N-(4-butylphenyl)-3-[2-[(4-methoxyphenyl)carbamoylamino]-1,3-thiazol-4-yl]propanamide
CID 27453716
N-naphthalen-1-yl-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide
CID 27453444
3-[2-[(4-methoxyphenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-pentylpropanamide
CID 27453695
methyl 2-[3-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]propanoylamino]benzoate
CID 110333154
N-(2,4-dimethylphenyl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide
CID 27453456
methyl 2-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)propanoylamino]benzoate
CID 110424060
1-[4-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)urea
CID 27453540
N-(4-bromo-3-methylphenyl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide
CID 27453484
N-(4-methoxyphenyl)-2-(phenylcarbamoylamino)-1,3-thiazole-4-carboxamide
CID 16948201

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-[(4-methoxyphenyl)carbamoylamino]-1,3-thiazol-4-yl]propanoylamino]benzoate?
The IUPAC name of methyl 2-[3-[2-[(4-methoxyphenyl)carbamoylamino]-1,3-thiazol-4-yl]propanoylamino]benzoate (CID 27453750) is methyl 2-[3-[2-[(4-methoxyphenyl)carbamoylamino]-1,3-thiazol-4-yl]propanoylamino]benzoate.
What is the SMILES notation for methyl 2-[3-[2-[(4-methoxyphenyl)carbamoylamino]-1,3-thiazol-4-yl]propanoylamino]benzoate?
The canonical SMILES for methyl 2-[3-[2-[(4-methoxyphenyl)carbamoylamino]-1,3-thiazol-4-yl]propanoylamino]benzoate is COC(=O)c1ccccc1NC(=O)CCc1csc(NC(=O)Nc2ccc(OC)cc2)n1.
What is the InChIKey of methyl 2-[3-[2-[(4-methoxyphenyl)carbamoylamino]-1,3-thiazol-4-yl]propanoylamino]benzoate?
The InChIKey is GRSIPKCVVLEJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5S/c1-30-16-10-7-14(8-11-16)23-21(29)26-22-24-15(13-32-22)9-12-19(27)25-18-6-4-3-5-17(18)20(28)31-2/h3-8,10-11,13H,9,12H2,1-2H3,(H,25,27)(H2,23,24,26,29).
What are the key properties of methyl 2-[3-[2-[(4-methoxyphenyl)carbamoylamino]-1,3-thiazol-4-yl]propanoylamino]benzoate?
methyl 2-[3-[2-[(4-methoxyphenyl)carbamoylamino]-1,3-thiazol-4-yl]propanoylamino]benzoate has a molecular weight of 454.51 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-[(4-methoxyphenyl)carbamoylamino]-1,3-thiazol-4-yl]propanoylamino]benzoate is sourced from PubChem (CID 27453750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).