4-heptoxy-N-[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide

C27H33N3O5S2 — CID 4500684

IUPAC4-heptoxy-N-[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide
SMILESCCCCCCCOc1ccc(C(=O)Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)cc1
InChIInChI=1S/C27H33N3O5S2/c1-2-3-4-5-6-17-35-23-11-7-22(8-12-23)26(31)29-27-28-25(20-36-27)21-9-13-24(14-10-21)37(32,33)30-15-18-34-19-16-30/h7-14,20H,2-6,15-19H2,1H3,(H,28,29,31)
InChIKeyMGZHVHMCPPHOLJ-UHFFFAOYSA-N
MW543.71 g/mol
LogP5.43
Rot. Bonds12

About 4-heptoxy-N-[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide

4-heptoxy-N-[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 4500684) has the molecular formula C27H33N3O5S2 and a molecular weight of 543.71 g/mol. Its IUPAC name is 4-heptoxy-N-[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-heptoxy-N-[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide
PubChem CID4500684
Molecular FormulaC27H33N3O5S2
Molecular Weight543.71 g/mol
Exact Mass543.19
IUPAC Name4-heptoxy-N-[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide
SMILESCCCCCCCOc1ccc(C(=O)Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)cc1
InChIInChI=1S/C27H33N3O5S2/c1-2-3-4-5-6-17-35-23-11-7-22(8-12-23)26(31)29-27-28-25(20-36-27)21-9-13-24(14-10-21)37(32,33)30-15-18-34-19-16-30/h7-14,20H,2-6,15-19H2,1H3,(H,28,29,31)
InChIKeyMGZHVHMCPPHOLJ-UHFFFAOYSA-N
XLogP5.43
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-heptoxy-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide
CID 4501198
4-(azepan-1-ylsulfonyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 2141431
4-hexoxy-N'-(4-morpholin-4-ylsulfonylbenzoyl)benzohydrazide
CID 24677372
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 41038006
4-pentoxy-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 4114659
4-(dibutylsulfamoyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 4098935
2-methoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-morpholin-4-ylsulfonylbenzamide
CID 27845372
ethyl 2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-1,3-thiazole-4-carboxylate
CID 55333508
4-ethyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 30838011
4-butoxy-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 3302590
3-pentoxy-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 4686613
4-(2-ethoxyethoxy)-N-(4-morpholin-4-ylsulfonylphenyl)benzamide
CID 17112612

Frequently Asked Questions

What is the IUPAC name of 4-heptoxy-N-[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-heptoxy-N-[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide (CID 4500684) is 4-heptoxy-N-[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-heptoxy-N-[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-heptoxy-N-[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide is CCCCCCCOc1ccc(C(=O)Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)cc1.
What is the InChIKey of 4-heptoxy-N-[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is MGZHVHMCPPHOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5S2/c1-2-3-4-5-6-17-35-23-11-7-22(8-12-23)26(31)29-27-28-25(20-36-27)21-9-13-24(14-10-21)37(32,33)30-15-18-34-19-16-30/h7-14,20H,2-6,15-19H2,1H3,(H,28,29,31).
What are the key properties of 4-heptoxy-N-[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide?
4-heptoxy-N-[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 543.71 g/mol, XLogP of 5.43, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptoxy-N-[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 4500684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).