N-(4-fluorophenyl)-2-[(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide

C20H20FN3O3S3 — CID 23819752

IUPACN-(4-fluorophenyl)-2-[(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1)Nc1ccc(F)cc1
InChIInChI=1S/C20H20FN3O3S3/c21-14-4-6-15(7-5-14)22-19(25)13-28-20-23-17-9-8-16(12-18(17)29-20)30(26,27)24-10-2-1-3-11-24/h4-9,12H,1-3,10-11,13H2,(H,22,25)
InChIKeyCPWQAYJTMFYQEX-UHFFFAOYSA-N
MW465.60 g/mol
LogP4.34
Rot. Bonds6

About N-(4-fluorophenyl)-2-[(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide

N-(4-fluorophenyl)-2-[(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide (PubChem CID 23819752) has the molecular formula C20H20FN3O3S3 and a molecular weight of 465.60 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide
PubChem CID23819752
Molecular FormulaC20H20FN3O3S3
Molecular Weight465.60 g/mol
Exact Mass465.07
IUPAC NameN-(4-fluorophenyl)-2-[(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1)Nc1ccc(F)cc1
InChIInChI=1S/C20H20FN3O3S3/c21-14-4-6-15(7-5-14)22-19(25)13-28-20-23-17-9-8-16(12-18(17)29-20)30(26,27)24-10-2-1-3-11-24/h4-9,12H,1-3,10-11,13H2,(H,22,25)
InChIKeyCPWQAYJTMFYQEX-UHFFFAOYSA-N
XLogP4.34
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methoxyphenyl)-2-[(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 23959548
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4809634
2-(4-fluorophenyl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 4047016
2-[[6-[(3-chloro-4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 46268732
2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 46268724
N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]adamantane-1-carboxamide
CID 46264103
2-chloro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-piperidin-1-ylsulfonylbenzamide
CID 2466484
2-bromo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 4112345
2-(1H-benzimidazol-2-ylsulfanyl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 43853372
2-[5-(azepan-1-ylsulfonyl)-2-oxo-1-pyridinyl]-N-(4-fluorophenyl)acetamide
CID 53170639
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 649171
N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 3125635

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide (CID 23819752) is N-(4-fluorophenyl)-2-[(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide is O=C(CSc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The InChIKey is CPWQAYJTMFYQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S3/c21-14-4-6-15(7-5-14)22-19(25)13-28-20-23-17-9-8-16(12-18(17)29-20)30(26,27)24-10-2-1-3-11-24/h4-9,12H,1-3,10-11,13H2,(H,22,25).
What are the key properties of N-(4-fluorophenyl)-2-[(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
N-(4-fluorophenyl)-2-[(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide has a molecular weight of 465.60 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 23819752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).