5-acetyl-4-amino-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-(prop-2-enylamino)thiophene-3-carboxamide

C21H23N5O5S2 — CID 118710639

IUPAC5-acetyl-4-amino-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-(prop-2-enylamino)thiophene-3-carboxamide
SMILESC=CCNc1sc(C(C)=O)c(N)c1C(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1
InChIInChI=1S/C21H23N5O5S2/c1-5-10-23-21-16(17(22)18(32-21)13(4)27)19(28)24-14-6-8-15(9-7-14)33(29,30)26-20-11(2)12(3)25-31-20/h5-9,23,26H,1,10,22H2,2-4H3,(H,24,28)
InChIKeyRBTDXMDBLZZZNC-UHFFFAOYSA-N
MW489.58 g/mol
LogP3.79
Rot. Bonds9

About 5-acetyl-4-amino-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-(prop-2-enylamino)thiophene-3-carboxamide

5-acetyl-4-amino-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-(prop-2-enylamino)thiophene-3-carboxamide (PubChem CID 118710639) has the molecular formula C21H23N5O5S2 and a molecular weight of 489.58 g/mol. Its IUPAC name is 5-acetyl-4-amino-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-(prop-2-enylamino)thiophene-3-carboxamide.

Molecular Properties

Compound Name5-acetyl-4-amino-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-(prop-2-enylamino)thiophene-3-carboxamide
PubChem CID118710639
Molecular FormulaC21H23N5O5S2
Molecular Weight489.58 g/mol
Exact Mass489.11
IUPAC Name5-acetyl-4-amino-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-(prop-2-enylamino)thiophene-3-carboxamide
SMILESC=CCNc1sc(C(C)=O)c(N)c1C(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1
InChIInChI=1S/C21H23N5O5S2/c1-5-10-23-21-16(17(22)18(32-21)13(4)27)19(28)24-14-6-8-15(9-7-14)33(29,30)26-20-11(2)12(3)25-31-20/h5-9,23,26H,1,10,22H2,2-4H3,(H,24,28)
InChIKeyRBTDXMDBLZZZNC-UHFFFAOYSA-N
XLogP3.79
TPSA156.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-anilino-5-cyano-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]thiophene-3-carboxamide
CID 118710641
1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-prop-2-enylthiourea
CID 4136730
ethyl N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]carbamate
CID 841728
4-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 5068079
2-N,6-N-bis[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]pyridine-2,6-dicarboxamide
CID 4119855
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-4-phenylbenzamide
CID 1107623
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-4-ethylbenzamide
CID 19225858
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-1,3-dimethylpyrazole-4-carboxamide
CID 5046522
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-4,6-dimethylpyridine-2-carboxamide
CID 19224388
3-bromo-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]benzamide
CID 1184444
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-ethylbutanamide
CID 3456725
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 108788199

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-amino-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-(prop-2-enylamino)thiophene-3-carboxamide?
The IUPAC name of 5-acetyl-4-amino-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-(prop-2-enylamino)thiophene-3-carboxamide (CID 118710639) is 5-acetyl-4-amino-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-(prop-2-enylamino)thiophene-3-carboxamide.
What is the SMILES notation for 5-acetyl-4-amino-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-(prop-2-enylamino)thiophene-3-carboxamide?
The canonical SMILES for 5-acetyl-4-amino-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-(prop-2-enylamino)thiophene-3-carboxamide is C=CCNc1sc(C(C)=O)c(N)c1C(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1.
What is the InChIKey of 5-acetyl-4-amino-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-(prop-2-enylamino)thiophene-3-carboxamide?
The InChIKey is RBTDXMDBLZZZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5S2/c1-5-10-23-21-16(17(22)18(32-21)13(4)27)19(28)24-14-6-8-15(9-7-14)33(29,30)26-20-11(2)12(3)25-31-20/h5-9,23,26H,1,10,22H2,2-4H3,(H,24,28).
What are the key properties of 5-acetyl-4-amino-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-(prop-2-enylamino)thiophene-3-carboxamide?
5-acetyl-4-amino-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-(prop-2-enylamino)thiophene-3-carboxamide has a molecular weight of 489.58 g/mol, XLogP of 3.79, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-amino-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-(prop-2-enylamino)thiophene-3-carboxamide is sourced from PubChem (CID 118710639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).