4-(azepan-1-ylsulfonyl)-N-(4,6-difluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide

C23H25F2N3O3S2 — CID 41136586

IUPAC4-(azepan-1-ylsulfonyl)-N-(4,6-difluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C23H25F2N3O3S2/c1-2-11-28-21-19(25)14-17(24)15-20(21)32-23(28)26-22(29)16-7-9-18(10-8-16)33(30,31)27-12-5-3-4-6-13-27/h7-10,14-15H,2-6,11-13H2,1H3/b26-23-
InChIKeyODRWSTKNAWOXQR-RWEWTDSWSA-N
MW493.60 g/mol
LogP4.70
Rot. Bonds5

About 4-(azepan-1-ylsulfonyl)-N-(4,6-difluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide

4-(azepan-1-ylsulfonyl)-N-(4,6-difluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 41136586) has the molecular formula C23H25F2N3O3S2 and a molecular weight of 493.60 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(4,6-difluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-(4,6-difluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID41136586
Molecular FormulaC23H25F2N3O3S2
Molecular Weight493.60 g/mol
Exact Mass493.13
IUPAC Name4-(azepan-1-ylsulfonyl)-N-(4,6-difluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C23H25F2N3O3S2/c1-2-11-28-21-19(25)14-17(24)15-20(21)32-23(28)26-22(29)16-7-9-18(10-8-16)33(30,31)27-12-5-3-4-6-13-27/h7-10,14-15H,2-6,11-13H2,1H3/b26-23-
InChIKeyODRWSTKNAWOXQR-RWEWTDSWSA-N
XLogP4.70
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide
CID 4189274
N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4119245
N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide
CID 43984732
4-(azepan-1-ylsulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41048074
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 42126702
4-(azepan-1-ylsulfonyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43985100
N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41048061
ethyl 2-[4,6-difluoro-2-(4-morpholin-4-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4601448
N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 43983586
4-(azepan-1-ylsulfonyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 41136157
4-piperidin-1-ylsulfonyl-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 41136065
N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
CID 5181649

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(4,6-difluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(4,6-difluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide (CID 41136586) is 4-(azepan-1-ylsulfonyl)-N-(4,6-difluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-(4,6-difluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(4,6-difluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide is CCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2cc(F)cc(F)c21.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-(4,6-difluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is ODRWSTKNAWOXQR-RWEWTDSWSA-N. The full InChI is InChI=1S/C23H25F2N3O3S2/c1-2-11-28-21-19(25)14-17(24)15-20(21)32-23(28)26-22(29)16-7-9-18(10-8-16)33(30,31)27-12-5-3-4-6-13-27/h7-10,14-15H,2-6,11-13H2,1H3/b26-23-.
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-(4,6-difluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?
4-(azepan-1-ylsulfonyl)-N-(4,6-difluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 493.60 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-(4,6-difluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 41136586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).