4-(azepan-1-ylsulfonyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide

C25H29N3O4S2 — CID 2141431

IUPAC4-(azepan-1-ylsulfonyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
SMILESCCCOc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2)cc1
InChIInChI=1S/C25H29N3O4S2/c1-2-17-32-21-11-7-19(8-12-21)23-18-33-25(26-23)27-24(29)20-9-13-22(14-10-20)34(30,31)28-15-5-3-4-6-16-28/h7-14,18H,2-6,15-17H2,1H3,(H,26,27,29)
InChIKeyRYCWYTYCGHLIEA-UHFFFAOYSA-N
MW499.66 g/mol
LogP5.42
Rot. Bonds8

About 4-(azepan-1-ylsulfonyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide

4-(azepan-1-ylsulfonyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 2141431) has the molecular formula C25H29N3O4S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
PubChem CID2141431
Molecular FormulaC25H29N3O4S2
Molecular Weight499.66 g/mol
Exact Mass499.16
IUPAC Name4-(azepan-1-ylsulfonyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
SMILESCCCOc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2)cc1
InChIInChI=1S/C25H29N3O4S2/c1-2-17-32-21-11-7-19(8-12-21)23-18-33-25(26-23)27-24(29)20-9-13-22(14-10-20)34(30,31)28-15-5-3-4-6-16-28/h7-14,18H,2-6,15-17H2,1H3,(H,26,27,29)
InChIKeyRYCWYTYCGHLIEA-UHFFFAOYSA-N
XLogP5.42
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-heptoxy-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide
CID 4501198
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 41038006
4-heptoxy-N-[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide
CID 4500684
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
N-(4-piperidin-1-ylsulfonylphenyl)-4-propoxybenzamide
CID 4938402
N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 3433357
4-(azepan-1-ylsulfonyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 1191189
4-(dibutylsulfamoyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 4098935
N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]-3,5-dichloro-4-methoxybenzamide
CID 18848621
4-benzoyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 5235425
4-(azepan-1-ylsulfonyl)-N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]benzamide
CID 3540717
4-ethylsulfanyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 41044361

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide (CID 2141431) is 4-(azepan-1-ylsulfonyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide is CCCOc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2)cc1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is RYCWYTYCGHLIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S2/c1-2-17-32-21-11-7-19(8-12-21)23-18-33-25(26-23)27-24(29)20-9-13-22(14-10-20)34(30,31)28-15-5-3-4-6-16-28/h7-14,18H,2-6,15-17H2,1H3,(H,26,27,29).
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide?
4-(azepan-1-ylsulfonyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 499.66 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 2141431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).