2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[3-(phenylcarbamoylamino)phenyl]acetamide

C21H21N5O4S — CID 46553294

IUPAC2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[3-(phenylcarbamoylamino)phenyl]acetamide
SMILESCc1cc(NC(=O)CSCC(=O)Nc2cccc(NC(=O)Nc3ccccc3)c2)no1
InChIInChI=1S/C21H21N5O4S/c1-14-10-18(26-30-14)25-20(28)13-31-12-19(27)22-16-8-5-9-17(11-16)24-21(29)23-15-6-3-2-4-7-15/h2-11H,12-13H2,1H3,(H,22,27)(H2,23,24,29)(H,25,26,28)
InChIKeyPWYUNGNOKTYIEV-UHFFFAOYSA-N
MW439.50 g/mol
LogP3.94
Rot. Bonds8

About 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[3-(phenylcarbamoylamino)phenyl]acetamide

2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[3-(phenylcarbamoylamino)phenyl]acetamide (PubChem CID 46553294) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[3-(phenylcarbamoylamino)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[3-(phenylcarbamoylamino)phenyl]acetamide
PubChem CID46553294
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC Name2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[3-(phenylcarbamoylamino)phenyl]acetamide
SMILESCc1cc(NC(=O)CSCC(=O)Nc2cccc(NC(=O)Nc3ccccc3)c2)no1
InChIInChI=1S/C21H21N5O4S/c1-14-10-18(26-30-14)25-20(28)13-31-12-19(27)22-16-8-5-9-17(11-16)24-21(29)23-15-6-3-2-4-7-15/h2-11H,12-13H2,1H3,(H,22,27)(H2,23,24,29)(H,25,26,28)
InChIKeyPWYUNGNOKTYIEV-UHFFFAOYSA-N
XLogP3.94
TPSA125.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-pyridin-4-ylacetamide
CID 32921547
(2-anilino-2-oxoethyl) 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 2543447
2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-(4-phenylmethoxyphenyl)acetamide
CID 9314271
2-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]anilino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 11329134
N-(4-methoxyphenyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
CID 40589293
N-(3-acetamidophenyl)-N'-(5-methyl-1,2-oxazol-3-yl)propanediamide
CID 108956261
2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 26699893
N-(5-methyl-1,2-oxazol-3-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19318016
2-[2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]phenyl]acetic acid
CID 119218457
2-[2-fluoro-4-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]phenyl]acetic acid
CID 122110088
[2-(3-fluoroanilino)-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 2543321
2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide
CID 51297120

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[3-(phenylcarbamoylamino)phenyl]acetamide?
The IUPAC name of 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[3-(phenylcarbamoylamino)phenyl]acetamide (CID 46553294) is 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[3-(phenylcarbamoylamino)phenyl]acetamide.
What is the SMILES notation for 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[3-(phenylcarbamoylamino)phenyl]acetamide?
The canonical SMILES for 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[3-(phenylcarbamoylamino)phenyl]acetamide is Cc1cc(NC(=O)CSCC(=O)Nc2cccc(NC(=O)Nc3ccccc3)c2)no1.
What is the InChIKey of 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[3-(phenylcarbamoylamino)phenyl]acetamide?
The InChIKey is PWYUNGNOKTYIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-14-10-18(26-30-14)25-20(28)13-31-12-19(27)22-16-8-5-9-17(11-16)24-21(29)23-15-6-3-2-4-7-15/h2-11H,12-13H2,1H3,(H,22,27)(H2,23,24,29)(H,25,26,28).
What are the key properties of 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[3-(phenylcarbamoylamino)phenyl]acetamide?
2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[3-(phenylcarbamoylamino)phenyl]acetamide has a molecular weight of 439.50 g/mol, XLogP of 3.94, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[3-(phenylcarbamoylamino)phenyl]acetamide is sourced from PubChem (CID 46553294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).