4-(azepan-1-ylsulfonyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide

C22H25N3O3S2 — CID 4073267

IUPAC4-(azepan-1-ylsulfonyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide
SMILESCc1cc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc2c1
InChIInChI=1S/C22H25N3O3S2/c1-15-13-16(2)20-19(14-15)23-22(29-20)24-21(26)17-7-9-18(10-8-17)30(27,28)25-11-5-3-4-6-12-25/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,23,24,26)
InChIKeyXMVLCXUPCFMRSY-UHFFFAOYSA-N
MW443.59 g/mol
LogP4.73
Rot. Bonds4

About 4-(azepan-1-ylsulfonyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide

4-(azepan-1-ylsulfonyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 4073267) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID4073267
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC Name4-(azepan-1-ylsulfonyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide
SMILESCc1cc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc2c1
InChIInChI=1S/C22H25N3O3S2/c1-15-13-16(2)20-19(14-15)23-22(29-20)24-21(26)17-7-9-18(10-8-17)30(27,28)25-11-5-3-4-6-12-25/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,23,24,26)
InChIKeyXMVLCXUPCFMRSY-UHFFFAOYSA-N
XLogP4.73
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(azepan-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 2701476
3,4-dimethyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 4245592
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-fluorobenzamide
CID 7192604
N-(3,5-dimethylphenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2710141
N-(4-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2640846
3-methyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3671432
4-iodo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 4572291
N-(7-methyl-4H-indeno[1,2-d][1,3]thiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 162493645
N-(2-chloro-4,6-dimethylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4004468
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41235325
N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzohydrazide
CID 16825115
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 43964237

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide (CID 4073267) is 4-(azepan-1-ylsulfonyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide is Cc1cc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc2c1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is XMVLCXUPCFMRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-15-13-16(2)20-19(14-15)23-22(29-20)24-21(26)17-7-9-18(10-8-17)30(27,28)25-11-5-3-4-6-12-25/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,23,24,26).
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide?
4-(azepan-1-ylsulfonyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 443.59 g/mol, XLogP of 4.73, 4 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-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 4073267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).