4-(4-chlorophenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide

C19H16ClN3O4S — CID 19184062

IUPAC4-(4-chlorophenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
SMILESO=C(CCCOc1ccc(Cl)cc1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C19H16ClN3O4S/c20-14-6-8-16(9-7-14)27-10-2-5-18(24)22-19-21-17(12-28-19)13-3-1-4-15(11-13)23(25)26/h1,3-4,6-9,11-12H,2,5,10H2,(H,21,22,24)
InChIKeyDHGZHOOTUBYLPF-UHFFFAOYSA-N
MW417.87 g/mol
LogP5.17
Rot. Bonds8

About 4-(4-chlorophenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide

4-(4-chlorophenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide (PubChem CID 19184062) has the molecular formula C19H16ClN3O4S and a molecular weight of 417.87 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide.

Molecular Properties

Compound Name4-(4-chlorophenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
PubChem CID19184062
Molecular FormulaC19H16ClN3O4S
Molecular Weight417.87 g/mol
Exact Mass417.06
IUPAC Name4-(4-chlorophenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
SMILESO=C(CCCOc1ccc(Cl)cc1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C19H16ClN3O4S/c20-14-6-8-16(9-7-14)27-10-2-5-18(24)22-19-21-17(12-28-19)13-3-1-4-15(11-13)23(25)26/h1,3-4,6-9,11-12H,2,5,10H2,(H,21,22,24)
InChIKeyDHGZHOOTUBYLPF-UHFFFAOYSA-N
XLogP5.17
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.87
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-(4-chlorophenoxy)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]butanamide
CID 19197145
4-(2-ethoxyphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 2525275
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]nonanamide
CID 4874226
2-[4-(4-methylphenyl)phenoxy]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 19180746
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 19178509
4-(4-chlorophenoxy)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]butanamide
CID 19184059
4-(4-fluorophenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 41086935
2-(3-bromophenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 19178734
methanol;[6-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-6-oxohexyl] N-tert-butylcarbamate
CID 176652780
4-(4-tert-butylphenoxy)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]butanamide
CID 19197128
4-(4-chloro-3-methylphenoxy)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]butanamide
CID 19191298
2-(2-fluorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 51532819

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide?
The IUPAC name of 4-(4-chlorophenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide (CID 19184062) is 4-(4-chlorophenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide.
What is the SMILES notation for 4-(4-chlorophenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide?
The canonical SMILES for 4-(4-chlorophenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide is O=C(CCCOc1ccc(Cl)cc1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of 4-(4-chlorophenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide?
The InChIKey is DHGZHOOTUBYLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O4S/c20-14-6-8-16(9-7-14)27-10-2-5-18(24)22-19-21-17(12-28-19)13-3-1-4-15(11-13)23(25)26/h1,3-4,6-9,11-12H,2,5,10H2,(H,21,22,24).
What are the key properties of 4-(4-chlorophenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide?
4-(4-chlorophenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide has a molecular weight of 417.87 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide is sourced from PubChem (CID 19184062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).