(Z)-2-cyano-N-[4-[2-(dimethylamino)ethyl-methylsulfamoyl]phenyl]-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide

C19H23N5O5S — CID 162357397

IUPAC(Z)-2-cyano-N-[4-[2-(dimethylamino)ethyl-methylsulfamoyl]phenyl]-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
SMILESCc1oncc1/C(O)=C(\C#N)C(=O)Nc1ccc(S(=O)(=O)N(C)CCN(C)C)cc1
InChIInChI=1S/C19H23N5O5S/c1-13-17(12-21-29-13)18(25)16(11-20)19(26)22-14-5-7-15(8-6-14)30(27,28)24(4)10-9-23(2)3/h5-8,12,25H,9-10H2,1-4H3,(H,22,26)/b18-16-
InChIKeySFHPPKKTDUQTBJ-VLGSPTGOSA-N
MW433.49 g/mol
LogP1.60
Rot. Bonds8

About (Z)-2-cyano-N-[4-[2-(dimethylamino)ethyl-methylsulfamoyl]phenyl]-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide

(Z)-2-cyano-N-[4-[2-(dimethylamino)ethyl-methylsulfamoyl]phenyl]-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide (PubChem CID 162357397) has the molecular formula C19H23N5O5S and a molecular weight of 433.49 g/mol. Its IUPAC name is (Z)-2-cyano-N-[4-[2-(dimethylamino)ethyl-methylsulfamoyl]phenyl]-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-[4-[2-(dimethylamino)ethyl-methylsulfamoyl]phenyl]-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
PubChem CID162357397
Molecular FormulaC19H23N5O5S
Molecular Weight433.49 g/mol
Exact Mass433.14
IUPAC Name(Z)-2-cyano-N-[4-[2-(dimethylamino)ethyl-methylsulfamoyl]phenyl]-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
SMILESCc1oncc1/C(O)=C(\C#N)C(=O)Nc1ccc(S(=O)(=O)N(C)CCN(C)C)cc1
InChIInChI=1S/C19H23N5O5S/c1-13-17(12-21-29-13)18(25)16(11-20)19(26)22-14-5-7-15(8-6-14)30(27,28)24(4)10-9-23(2)3/h5-8,12,25H,9-10H2,1-4H3,(H,22,26)/b18-16-
InChIKeySFHPPKKTDUQTBJ-VLGSPTGOSA-N
XLogP1.60
TPSA139.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(4-acetamidophenyl)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
CID 162357345
(Z)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]prop-2-enamide
CID 162357362
(Z)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 162357460
(Z)-N-(2-chloro-4-methylsulfonylphenyl)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
CID 162357307
(Z)-2-cyano-3-hydroxy-N-[3-methoxy-4-(trifluoromethyl)phenyl]-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
CID 162357428
(Z)-2-cyano-3-hydroxy-N-(5-methoxypyrimidin-2-yl)-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
CID 162357323
2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
CID 175828799
(Z)-2-cyano-3-hydroxy-N-(4-methyl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
CID 162357186
3-[(6-cyano-3-pyridinyl)sulfonyl-methylamino]propanoic acid
CID 115776606
N-cyano-5-methyl-1,2-oxazole-4-carboxamide
CID 79194148
N-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 52689701
(Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-(4-methylsulfonylphenyl)prop-2-enamide
CID 54690645

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-[4-[2-(dimethylamino)ethyl-methylsulfamoyl]phenyl]-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-[4-[2-(dimethylamino)ethyl-methylsulfamoyl]phenyl]-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide (CID 162357397) is (Z)-2-cyano-N-[4-[2-(dimethylamino)ethyl-methylsulfamoyl]phenyl]-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-[4-[2-(dimethylamino)ethyl-methylsulfamoyl]phenyl]-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-[4-[2-(dimethylamino)ethyl-methylsulfamoyl]phenyl]-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide is Cc1oncc1/C(O)=C(\C#N)C(=O)Nc1ccc(S(=O)(=O)N(C)CCN(C)C)cc1.
What is the InChIKey of (Z)-2-cyano-N-[4-[2-(dimethylamino)ethyl-methylsulfamoyl]phenyl]-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide?
The InChIKey is SFHPPKKTDUQTBJ-VLGSPTGOSA-N. The full InChI is InChI=1S/C19H23N5O5S/c1-13-17(12-21-29-13)18(25)16(11-20)19(26)22-14-5-7-15(8-6-14)30(27,28)24(4)10-9-23(2)3/h5-8,12,25H,9-10H2,1-4H3,(H,22,26)/b18-16-.
What are the key properties of (Z)-2-cyano-N-[4-[2-(dimethylamino)ethyl-methylsulfamoyl]phenyl]-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide?
(Z)-2-cyano-N-[4-[2-(dimethylamino)ethyl-methylsulfamoyl]phenyl]-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide has a molecular weight of 433.49 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-[4-[2-(dimethylamino)ethyl-methylsulfamoyl]phenyl]-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide is sourced from PubChem (CID 162357397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).