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

C23H23N3O3S3 — CID 3602415

IUPAC4-(azepan-1-ylsulfonyl)-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)benzamide
SMILESO=C(Nc1nc2c(s1)CSc1ccccc1-2)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C23H23N3O3S3/c27-22(25-23-24-21-18-7-3-4-8-19(18)30-15-20(21)31-23)16-9-11-17(12-10-16)32(28,29)26-13-5-1-2-6-14-26/h3-4,7-12H,1-2,5-6,13-15H2,(H,24,25,27)
InChIKeyNELUSUIEXQVETD-UHFFFAOYSA-N
MW485.66 g/mol
LogP5.23
Rot. Bonds4

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

4-(azepan-1-ylsulfonyl)-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)benzamide (PubChem CID 3602415) has the molecular formula C23H23N3O3S3 and a molecular weight of 485.66 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)benzamide
PubChem CID3602415
Molecular FormulaC23H23N3O3S3
Molecular Weight485.66 g/mol
Exact Mass485.09
IUPAC Name4-(azepan-1-ylsulfonyl)-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)benzamide
SMILESO=C(Nc1nc2c(s1)CSc1ccccc1-2)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C23H23N3O3S3/c27-22(25-23-24-21-18-7-3-4-8-19(18)30-15-20(21)31-23)16-9-11-17(12-10-16)32(28,29)26-13-5-1-2-6-14-26/h3-4,7-12H,1-2,5-6,13-15H2,(H,24,25,27)
InChIKeyNELUSUIEXQVETD-UHFFFAOYSA-N
XLogP5.23
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.66
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(diethylsulfamoyl)-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)benzamide
CID 4294898
N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)-4-[4-(4H-thiochromeno[4,3-d][1,3]thiazol-2-ylcarbamoyl)phenoxy]benzamide
CID 5154304
N-(7-methyl-4H-indeno[1,2-d][1,3]thiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 162493645
1-(3-methylsulfonylphenyl)sulfonyl-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)piperidine-4-carboxamide
CID 16828579
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 3540280
N-(4H-indeno[1,2-d][1,3]thiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4145482
3,4,5-trimethoxy-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)benzamide
CID 4279938
4-pyrrolidin-1-ylsulfonyl-N-[2-[2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]phenyl]phenyl]benzamide
CID 4313341
4-(1,3-dioxoisoindol-2-yl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3464705
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-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4H-indeno[1,2-d][1,3]thiazol-2-yl)benzamide
CID 5222678
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41235325

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)benzamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)benzamide (CID 3602415) is 4-(azepan-1-ylsulfonyl)-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)benzamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)benzamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)benzamide is O=C(Nc1nc2c(s1)CSc1ccccc1-2)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)benzamide?
The InChIKey is NELUSUIEXQVETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S3/c27-22(25-23-24-21-18-7-3-4-8-19(18)30-15-20(21)31-23)16-9-11-17(12-10-16)32(28,29)26-13-5-1-2-6-14-26/h3-4,7-12H,1-2,5-6,13-15H2,(H,24,25,27).
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)benzamide?
4-(azepan-1-ylsulfonyl)-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)benzamide has a molecular weight of 485.66 g/mol, XLogP of 5.23, 4 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-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)benzamide is sourced from PubChem (CID 3602415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).