N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide

C20H18FN5O4S — CID 16962407

IUPACN-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide
SMILESCC(=O)Nc1ccc(-c2csc(NC(=O)CCNc3ccccc3[N+](=O)[O-])n2)c(F)c1
InChIInChI=1S/C20H18FN5O4S/c1-12(27)23-13-6-7-14(15(21)10-13)17-11-31-20(24-17)25-19(28)8-9-22-16-4-2-3-5-18(16)26(29)30/h2-7,10-11,22H,8-9H2,1H3,(H,23,27)(H,24,25,28)
InChIKeyOBKMCLNZKCOLTQ-UHFFFAOYSA-N
MW443.46 g/mol
LogP4.26
Rot. Bonds8

About N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide

N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide (PubChem CID 16962407) has the molecular formula C20H18FN5O4S and a molecular weight of 443.46 g/mol. Its IUPAC name is N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide.

Molecular Properties

Compound NameN-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide
PubChem CID16962407
Molecular FormulaC20H18FN5O4S
Molecular Weight443.46 g/mol
Exact Mass443.11
IUPAC NameN-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide
SMILESCC(=O)Nc1ccc(-c2csc(NC(=O)CCNc3ccccc3[N+](=O)[O-])n2)c(F)c1
InChIInChI=1S/C20H18FN5O4S/c1-12(27)23-13-6-7-14(15(21)10-13)17-11-31-20(24-17)25-19(28)8-9-22-16-4-2-3-5-18(16)26(29)30/h2-7,10-11,22H,8-9H2,1H3,(H,23,27)(H,24,25,28)
InChIKeyOBKMCLNZKCOLTQ-UHFFFAOYSA-N
XLogP4.26
TPSA126.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.26
H-Bond Donors ≤ 53
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-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(phenylcarbamoylamino)propanamide
CID 55461133
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide
CID 16962942
N-[4-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide
CID 16962930
N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 17404298
N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-N',N'-diethylpentanediamide
CID 56521368
N-[2-methyl-5-(propanoylamino)phenyl]-3-(2-nitroanilino)propanamide
CID 46478294
N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-N',N'-dipropylpentanediamide
CID 56549898
N-[4-[2-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(2-nitroanilino)acetamide
CID 56573359
N-[3-fluoro-4-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]phenyl]acetamide
CID 9356323
N-(5-fluoro-2-methylphenyl)-3-(2-nitroanilino)propanamide
CID 16962362
N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-(1-oxophthalazin-2-yl)acetamide
CID 39991303
N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 24556483

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide?
The IUPAC name of N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide (CID 16962407) is N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide.
What is the SMILES notation for N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide?
The canonical SMILES for N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide is CC(=O)Nc1ccc(-c2csc(NC(=O)CCNc3ccccc3[N+](=O)[O-])n2)c(F)c1.
What is the InChIKey of N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide?
The InChIKey is OBKMCLNZKCOLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O4S/c1-12(27)23-13-6-7-14(15(21)10-13)17-11-31-20(24-17)25-19(28)8-9-22-16-4-2-3-5-18(16)26(29)30/h2-7,10-11,22H,8-9H2,1H3,(H,23,27)(H,24,25,28).
What are the key properties of N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide?
N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide has a molecular weight of 443.46 g/mol, XLogP of 4.26, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide is sourced from PubChem (CID 16962407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).