N-[2-[[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide

C19H18N4O4S2 — CID 71901306

IUPACN-[2-[[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(-c2csc(NC(=O)CNC(=O)c3ccc([N+](=O)[O-])c(C)c3)n2)c(C)s1
InChIInChI=1S/C19H18N4O4S2/c1-10-6-13(4-5-16(10)23(26)27)18(25)20-8-17(24)22-19-21-15(9-28-19)14-7-11(2)29-12(14)3/h4-7,9H,8H2,1-3H3,(H,20,25)(H,21,22,24)
InChIKeyAPWRZXHDPCHCKM-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.07
Rot. Bonds6

About N-[2-[[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide

N-[2-[[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide (PubChem CID 71901306) has the molecular formula C19H18N4O4S2 and a molecular weight of 430.51 g/mol. Its IUPAC name is N-[2-[[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide
PubChem CID71901306
Molecular FormulaC19H18N4O4S2
Molecular Weight430.51 g/mol
Exact Mass430.08
IUPAC NameN-[2-[[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(-c2csc(NC(=O)CNC(=O)c3ccc([N+](=O)[O-])c(C)c3)n2)c(C)s1
InChIInChI=1S/C19H18N4O4S2/c1-10-6-13(4-5-16(10)23(26)27)18(25)20-8-17(24)22-19-21-15(9-28-19)14-7-11(2)29-12(14)3/h4-7,9H,8H2,1-3H3,(H,20,25)(H,21,22,24)
InChIKeyAPWRZXHDPCHCKM-UHFFFAOYSA-N
XLogP4.07
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide
CID 4592752
N-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide
CID 39038251
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide
CID 19177611
N-[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide
CID 99148440
N-[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]quinoxaline-6-carboxamide
CID 17449915
2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2404866
N-[2-(4-tert-butylanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide
CID 112768467
3,5-dimethyl-N-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
CID 46667813
N-[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]-3-pyridin-3-ylpropanamide
CID 17456732
N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-methoxy-3-nitrobenzamide
CID 7921823
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide
CID 4783926
3-methyl-N-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]benzamide
CID 18267450

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[2-[[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide (CID 71901306) is N-[2-[[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[2-[[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[2-[[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide is Cc1cc(-c2csc(NC(=O)CNC(=O)c3ccc([N+](=O)[O-])c(C)c3)n2)c(C)s1.
What is the InChIKey of N-[2-[[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide?
The InChIKey is APWRZXHDPCHCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S2/c1-10-6-13(4-5-16(10)23(26)27)18(25)20-8-17(24)22-19-21-15(9-28-19)14-7-11(2)29-12(14)3/h4-7,9H,8H2,1-3H3,(H,20,25)(H,21,22,24).
What are the key properties of N-[2-[[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide?
N-[2-[[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide has a molecular weight of 430.51 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 71901306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).