3-acetamido-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide

C19H18N4O4S2 — CID 55493747

IUPAC3-acetamido-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide
SMILESCC(=O)NC(CC(=O)Nc1nc(-c2ccc(C)c([N+](=O)[O-])c2)cs1)c1cccs1
InChIInChI=1S/C19H18N4O4S2/c1-11-5-6-13(8-16(11)23(26)27)15-10-29-19(21-15)22-18(25)9-14(20-12(2)24)17-4-3-7-28-17/h3-8,10,14H,9H2,1-2H3,(H,20,24)(H,21,22,25)
InChIKeyAJNBLYKLYVPQGS-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.29
Rot. Bonds7

About 3-acetamido-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide

3-acetamido-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide (PubChem CID 55493747) has the molecular formula C19H18N4O4S2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 3-acetamido-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound Name3-acetamido-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide
PubChem CID55493747
Molecular FormulaC19H18N4O4S2
Molecular Weight430.51 g/mol
Exact Mass430.08
IUPAC Name3-acetamido-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide
SMILESCC(=O)NC(CC(=O)Nc1nc(-c2ccc(C)c([N+](=O)[O-])c2)cs1)c1cccs1
InChIInChI=1S/C19H18N4O4S2/c1-11-5-6-13(8-16(11)23(26)27)15-10-29-19(21-15)22-18(25)9-14(20-12(2)24)17-4-3-7-28-17/h3-8,10,14H,9H2,1-2H3,(H,20,24)(H,21,22,25)
InChIKeyAJNBLYKLYVPQGS-UHFFFAOYSA-N
XLogP4.29
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.29
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

3-acetamido-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide
CID 55487188
3-acetamido-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide
CID 55655642
(3R)-3-acetamido-N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide
CID 41406312
3,3-dimethyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 134041757
2-cyclopentyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 71943790
3-acetamido-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide
CID 43038764
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-acetamido-3-thiophen-2-ylpropanoate
CID 46695115
4-acetamido-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 134041748
3-(4-fluorophenyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 134041781
N-methyl-4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-amine
CID 9011754
N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 17404606
3-cyclopentylsulfonyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 55759416

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide?
The IUPAC name of 3-acetamido-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide (CID 55493747) is 3-acetamido-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide.
What is the SMILES notation for 3-acetamido-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide?
The canonical SMILES for 3-acetamido-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide is CC(=O)NC(CC(=O)Nc1nc(-c2ccc(C)c([N+](=O)[O-])c2)cs1)c1cccs1.
What is the InChIKey of 3-acetamido-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide?
The InChIKey is AJNBLYKLYVPQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S2/c1-11-5-6-13(8-16(11)23(26)27)15-10-29-19(21-15)22-18(25)9-14(20-12(2)24)17-4-3-7-28-17/h3-8,10,14H,9H2,1-2H3,(H,20,24)(H,21,22,25).
What are the key properties of 3-acetamido-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide?
3-acetamido-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide has a molecular weight of 430.51 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 55493747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).