N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide

C22H24FN3O3S2 — CID 4649640

IUPACN-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)sc2cccc(F)c21
InChIInChI=1S/C22H24FN3O3S2/c1-3-26-20-18(23)7-4-8-19(20)30-22(26)24-21(27)16-9-11-17(12-10-16)31(28,29)25-13-5-6-15(2)14-25/h4,7-12,15H,3,5-6,13-14H2,1-2H3/b24-22-
InChIKeyILKUOJHFUYMFNH-GYHWCHFESA-N
MW461.58 g/mol
LogP4.02
Rot. Bonds4

About N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide

N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 4649640) has the molecular formula C22H24FN3O3S2 and a molecular weight of 461.58 g/mol. Its IUPAC name is N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID4649640
Molecular FormulaC22H24FN3O3S2
Molecular Weight461.58 g/mol
Exact Mass461.12
IUPAC NameN-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)sc2cccc(F)c21
InChIInChI=1S/C22H24FN3O3S2/c1-3-26-20-18(23)7-4-8-19(20)30-22(26)24-21(27)16-9-11-17(12-10-16)31(28,29)25-13-5-6-15(2)14-25/h4,7-12,15H,3,5-6,13-14H2,1-2H3/b24-22-
InChIKeyILKUOJHFUYMFNH-GYHWCHFESA-N
XLogP4.02
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 3475777
N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 42126697
N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 2152690
N-(3-ethyl-4,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 4196411
N-(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43978452
4-(azepan-1-ylsulfonyl)-N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4612440
methyl 2-[4-methoxy-2-[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43942174
N-(3-ethyl-4,6-dimethoxy-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 3523430
N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4119245
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43939309
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)benzamide
CID 41049583
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 41187781

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide (CID 4649640) is N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide is CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)sc2cccc(F)c21.
What is the InChIKey of N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is ILKUOJHFUYMFNH-GYHWCHFESA-N. The full InChI is InChI=1S/C22H24FN3O3S2/c1-3-26-20-18(23)7-4-8-19(20)30-22(26)24-21(27)16-9-11-17(12-10-16)31(28,29)25-13-5-6-15(2)14-25/h4,7-12,15H,3,5-6,13-14H2,1-2H3/b24-22-.
What are the key properties of N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?
N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 461.58 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 4649640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).