N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide

C20H24N4O4S — CID 4054310

IUPACN-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCc1csc(NC(=O)CN(CCC(C)C)C(=O)C=Cc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C20H24N4O4S/c1-14(2)10-11-23(12-18(25)22-20-21-15(3)13-29-20)19(26)9-6-16-4-7-17(8-5-16)24(27)28/h4-9,13-14H,10-12H2,1-3H3,(H,21,22,25)
InChIKeyXHMWAMPMIQJKAE-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.89
Rot. Bonds9

About N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide

N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 4054310) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID4054310
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC NameN-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCc1csc(NC(=O)CN(CCC(C)C)C(=O)C=Cc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C20H24N4O4S/c1-14(2)10-11-23(12-18(25)22-20-21-15(3)13-29-20)19(26)9-6-16-4-7-17(8-5-16)24(27)28/h4-9,13-14H,10-12H2,1-3H3,(H,21,22,25)
InChIKeyXHMWAMPMIQJKAE-UHFFFAOYSA-N
XLogP3.89
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.89
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

N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-nitrobenzamide
CID 3460973
ethyl 2-[[3-methylbutyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 3901118
(E)-N-(3-methoxypropyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 6011753
2-chloro-N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]propanamide
CID 4052949
2-[2-(dimethylamino)ethyl-(4-nitrophenyl)sulfonylamino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 3369626
(E)-N-[2-(2-methylanilino)-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 31974336
N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]nonanamide
CID 4188240
N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]naphthalene-2-carboxamide
CID 4164205
3,5,5-trimethyl-N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]hexanamide
CID 4069257
3-methoxy-N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]benzamide
CID 5009561
2-[[3-(4-nitrophenyl)prop-2-enoyl-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 1196010
2-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 1196011

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide (CID 4054310) is N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide is Cc1csc(NC(=O)CN(CCC(C)C)C(=O)C=Cc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is XHMWAMPMIQJKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-14(2)10-11-23(12-18(25)22-20-21-15(3)13-29-20)19(26)9-6-16-4-7-17(8-5-16)24(27)28/h4-9,13-14H,10-12H2,1-3H3,(H,21,22,25).
What are the key properties of N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide?
N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 416.50 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 4054310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).