[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(carbamoylamino)benzoate

C21H20N4O4S — CID 2649320

IUPAC[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(carbamoylamino)benzoate
SMILESCc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc(NC(N)=O)cc2)cs1
InChIInChI=1S/C21H20N4O4S/c1-13-4-2-3-5-17(13)25-18(26)10-19-23-16(12-30-19)11-29-20(27)14-6-8-15(9-7-14)24-21(22)28/h2-9,12H,10-11H2,1H3,(H,25,26)(H3,22,24,28)
InChIKeyJECLSAGVFHQDPK-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.48
Rot. Bonds7

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

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(carbamoylamino)benzoate (PubChem CID 2649320) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(carbamoylamino)benzoate.

Molecular Properties

Compound Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(carbamoylamino)benzoate
PubChem CID2649320
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(carbamoylamino)benzoate
SMILESCc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc(NC(N)=O)cc2)cs1
InChIInChI=1S/C21H20N4O4S/c1-13-4-2-3-5-17(13)25-18(26)10-19-23-16(12-30-19)11-29-20(27)14-6-8-15(9-7-14)24-21(22)28/h2-9,12H,10-11H2,1H3,(H,25,26)(H3,22,24,28)
InChIKeyJECLSAGVFHQDPK-UHFFFAOYSA-N
XLogP3.48
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(carbamoylamino)benzoate?
The IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(carbamoylamino)benzoate (CID 2649320) is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(carbamoylamino)benzoate.
What is the SMILES notation for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(carbamoylamino)benzoate?
The canonical SMILES for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(carbamoylamino)benzoate is Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc(NC(N)=O)cc2)cs1.
What is the InChIKey of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(carbamoylamino)benzoate?
The InChIKey is JECLSAGVFHQDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-13-4-2-3-5-17(13)25-18(26)10-19-23-16(12-30-19)11-29-20(27)14-6-8-15(9-7-14)24-21(22)28/h2-9,12H,10-11H2,1H3,(H,25,26)(H3,22,24,28).
What are the key properties of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(carbamoylamino)benzoate?
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(carbamoylamino)benzoate has a molecular weight of 424.48 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(carbamoylamino)benzoate is sourced from PubChem (CID 2649320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).