2-[[3-(4-nitrophenyl)prop-2-enoyl-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide

C20H24N4O4S — CID 1196010

IUPAC2-[[3-(4-nitrophenyl)prop-2-enoyl-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(C)NC(=O)c1csc(CN(C(=O)C=Cc2ccc([N+](=O)[O-])cc2)C(C)C)n1
InChIInChI=1S/C20H24N4O4S/c1-13(2)21-20(26)17-12-29-18(22-17)11-23(14(3)4)19(25)10-7-15-5-8-16(9-6-15)24(27)28/h5-10,12-14H,11H2,1-4H3,(H,21,26)
InChIKeyLZPKMIOKUXDRKT-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.64
Rot. Bonds8

About 2-[[3-(4-nitrophenyl)prop-2-enoyl-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide

2-[[3-(4-nitrophenyl)prop-2-enoyl-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 1196010) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is 2-[[3-(4-nitrophenyl)prop-2-enoyl-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[3-(4-nitrophenyl)prop-2-enoyl-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
PubChem CID1196010
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Name2-[[3-(4-nitrophenyl)prop-2-enoyl-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(C)NC(=O)c1csc(CN(C(=O)C=Cc2ccc([N+](=O)[O-])cc2)C(C)C)n1
InChIInChI=1S/C20H24N4O4S/c1-13(2)21-20(26)17-12-29-18(22-17)11-23(14(3)4)19(25)10-7-15-5-8-16(9-6-15)24(27)28/h5-10,12-14H,11H2,1-4H3,(H,21,26)
InChIKeyLZPKMIOKUXDRKT-UHFFFAOYSA-N
XLogP3.64
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 1196011
ethyl 2-[[3-methylbutyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 3901118
2-[[propanoyl(propan-2-yl)amino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 810497
2-[[3-methylbutanoyl(propan-2-yl)amino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 3494429
2-[[heptanoyl(propan-2-yl)amino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 3399602
N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 4054310
2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 1196095
2-methyl-3-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 76912370
N-methyl-2-[[methyl-(4-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 42765712
2-[(4-nitrophenoxy)methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 46003414
N-[(1-benzylpyrrol-2-yl)methyl]-3-(4-nitrophenyl)-N-propan-2-ylprop-2-enamide
CID 4690184
2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazole-4-carboxylic acid
CID 28858305

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-nitrophenyl)prop-2-enoyl-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[3-(4-nitrophenyl)prop-2-enoyl-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide (CID 1196010) is 2-[[3-(4-nitrophenyl)prop-2-enoyl-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[3-(4-nitrophenyl)prop-2-enoyl-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[3-(4-nitrophenyl)prop-2-enoyl-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide is CC(C)NC(=O)c1csc(CN(C(=O)C=Cc2ccc([N+](=O)[O-])cc2)C(C)C)n1.
What is the InChIKey of 2-[[3-(4-nitrophenyl)prop-2-enoyl-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is LZPKMIOKUXDRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-13(2)21-20(26)17-12-29-18(22-17)11-23(14(3)4)19(25)10-7-15-5-8-16(9-6-15)24(27)28/h5-10,12-14H,11H2,1-4H3,(H,21,26).
What are the key properties of 2-[[3-(4-nitrophenyl)prop-2-enoyl-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?
2-[[3-(4-nitrophenyl)prop-2-enoyl-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 416.50 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-nitrophenyl)prop-2-enoyl-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 1196010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).