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

C27H33N3O4S2 — CID 4501198

IUPAC4-heptoxy-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide
SMILESCCCCCCCOc1ccc(C(=O)Nc2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)cs2)cc1
InChIInChI=1S/C27H33N3O4S2/c1-2-3-4-5-8-19-34-23-13-9-22(10-14-23)26(31)29-27-28-25(20-35-27)21-11-15-24(16-12-21)36(32,33)30-17-6-7-18-30/h9-16,20H,2-8,17-19H2,1H3,(H,28,29,31)
InChIKeyNJCVSSXJVCAXRB-UHFFFAOYSA-N
MW527.71 g/mol
LogP6.20
Rot. Bonds12

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

4-heptoxy-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 4501198) has the molecular formula C27H33N3O4S2 and a molecular weight of 527.71 g/mol. Its IUPAC name is 4-heptoxy-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-heptoxy-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide
PubChem CID4501198
Molecular FormulaC27H33N3O4S2
Molecular Weight527.71 g/mol
Exact Mass527.19
IUPAC Name4-heptoxy-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide
SMILESCCCCCCCOc1ccc(C(=O)Nc2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)cs2)cc1
InChIInChI=1S/C27H33N3O4S2/c1-2-3-4-5-8-19-34-23-13-9-22(10-14-23)26(31)29-27-28-25(20-35-27)21-11-15-24(16-12-21)36(32,33)30-17-6-7-18-30/h9-16,20H,2-8,17-19H2,1H3,(H,28,29,31)
InChIKeyNJCVSSXJVCAXRB-UHFFFAOYSA-N
XLogP6.20
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.71
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(azepan-1-ylsulfonyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 2141431
4-heptoxy-N-[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide
CID 4500684
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-(azepan-1-ylsulfonyl)-N-[4-[2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide
CID 3536744
4-(dibutylsulfamoyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 4098935
4-(azepan-1-ylsulfonyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 1191189
N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 3433357
N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]-3,5-dichloro-4-methoxybenzamide
CID 18848621
N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 32622585
4-butoxy-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 3302590
4-(azepan-1-ylsulfonyl)-N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]benzamide
CID 3540717

Frequently Asked Questions

What is the IUPAC name of 4-heptoxy-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-heptoxy-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide (CID 4501198) is 4-heptoxy-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-heptoxy-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-heptoxy-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide is CCCCCCCOc1ccc(C(=O)Nc2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)cs2)cc1.
What is the InChIKey of 4-heptoxy-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is NJCVSSXJVCAXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4S2/c1-2-3-4-5-8-19-34-23-13-9-22(10-14-23)26(31)29-27-28-25(20-35-27)21-11-15-24(16-12-21)36(32,33)30-17-6-7-18-30/h9-16,20H,2-8,17-19H2,1H3,(H,28,29,31).
What are the key properties of 4-heptoxy-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide?
4-heptoxy-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 527.71 g/mol, XLogP of 6.20, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptoxy-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 4501198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).