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

C20H27N3O3S2 — CID 56558410

IUPAC4-(azepan-1-ylsulfonyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide
SMILESCC(C)c1nc(CNC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1
InChIInChI=1S/C20H27N3O3S2/c1-15(2)20-22-17(14-27-20)13-21-19(24)16-7-9-18(10-8-16)28(25,26)23-11-5-3-4-6-12-23/h7-10,14-15H,3-6,11-13H2,1-2H3,(H,21,24)
InChIKeyAMNBGTQDNGSITG-UHFFFAOYSA-N
MW421.59 g/mol
LogP3.76
Rot. Bonds6

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

4-(azepan-1-ylsulfonyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide (PubChem CID 56558410) has the molecular formula C20H27N3O3S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide
PubChem CID56558410
Molecular FormulaC20H27N3O3S2
Molecular Weight421.59 g/mol
Exact Mass421.15
IUPAC Name4-(azepan-1-ylsulfonyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide
SMILESCC(C)c1nc(CNC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1
InChIInChI=1S/C20H27N3O3S2/c1-15(2)20-22-17(14-27-20)13-21-19(24)16-7-9-18(10-8-16)28(25,26)23-11-5-3-4-6-12-23/h7-10,14-15H,3-6,11-13H2,1-2H3,(H,21,24)
InChIKeyAMNBGTQDNGSITG-UHFFFAOYSA-N
XLogP3.76
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(azepan-1-ylsulfonyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide with MolForge

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Related Compounds

2-methyl-5-piperidin-1-ylsulfonyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide
CID 56558214
1-N,4-N-bis[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzene-1,4-dicarboxamide
CID 56561374
N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 47728452
4-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide
CID 110728056
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 121122580
4-(4-methylpiperidin-1-yl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 55754023
N-[(1-methylimidazol-2-yl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 110446701
4-[(2,3-dimethylphenyl)sulfamoyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide
CID 56558119
N-[(5-naphthalen-2-yl-1,2-oxazol-3-yl)methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 16867447
N-[(4-methylphenyl)methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 2694596
4-propan-2-ylsulfanyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide
CID 56557906
N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26264709

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide (CID 56558410) is 4-(azepan-1-ylsulfonyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide is CC(C)c1nc(CNC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide?
The InChIKey is AMNBGTQDNGSITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S2/c1-15(2)20-22-17(14-27-20)13-21-19(24)16-7-9-18(10-8-16)28(25,26)23-11-5-3-4-6-12-23/h7-10,14-15H,3-6,11-13H2,1-2H3,(H,21,24).
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide?
4-(azepan-1-ylsulfonyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide has a molecular weight of 421.59 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide is sourced from PubChem (CID 56558410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).