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

C21H23N3O4S3 — CID 23959548

IUPACN-(4-methoxyphenyl)-2-[(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3ccc(S(=O)(=O)N4CCCCC4)cc3s2)cc1
InChIInChI=1S/C21H23N3O4S3/c1-28-16-7-5-15(6-8-16)22-20(25)14-29-21-23-18-10-9-17(13-19(18)30-21)31(26,27)24-11-3-2-4-12-24/h5-10,13H,2-4,11-12,14H2,1H3,(H,22,25)
InChIKeyDQASJCZMJBTAOF-UHFFFAOYSA-N
MW477.63 g/mol
LogP4.21
Rot. Bonds7

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

N-(4-methoxyphenyl)-2-[(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide (PubChem CID 23959548) has the molecular formula C21H23N3O4S3 and a molecular weight of 477.63 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide
PubChem CID23959548
Molecular FormulaC21H23N3O4S3
Molecular Weight477.63 g/mol
Exact Mass477.09
IUPAC NameN-(4-methoxyphenyl)-2-[(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3ccc(S(=O)(=O)N4CCCCC4)cc3s2)cc1
InChIInChI=1S/C21H23N3O4S3/c1-28-16-7-5-15(6-8-16)22-20(25)14-29-21-23-18-10-9-17(13-19(18)30-21)31(26,27)24-11-3-2-4-12-24/h5-10,13H,2-4,11-12,14H2,1H3,(H,22,25)
InChIKeyDQASJCZMJBTAOF-UHFFFAOYSA-N
XLogP4.21
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-fluorophenyl)-2-[(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 23819752
2-[6-(azepan-1-ylsulfonyl)-4-methylquinolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 46367250
2-(4-methoxyphenyl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 28633089
N-(4-methoxyphenyl)-2-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]sulfanylacetamide
CID 24816757
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4809634
N-(4-methoxyphenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7759366
3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(4-methoxyphenyl)propanamide
CID 53081184
2-methoxy-N-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23940579
N-(3,5-dimethoxyphenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 23847341
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 4042810
2-chloro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-piperidin-1-ylsulfonylbenzamide
CID 2466484
2-[6-(azepan-1-ylsulfonyl)-4-methylquinolin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 46367251

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide (CID 23959548) is N-(4-methoxyphenyl)-2-[(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide is COc1ccc(NC(=O)CSc2nc3ccc(S(=O)(=O)N4CCCCC4)cc3s2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The InChIKey is DQASJCZMJBTAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S3/c1-28-16-7-5-15(6-8-16)22-20(25)14-29-21-23-18-10-9-17(13-19(18)30-21)31(26,27)24-11-3-2-4-12-24/h5-10,13H,2-4,11-12,14H2,1H3,(H,22,25).
What are the key properties of N-(4-methoxyphenyl)-2-[(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
N-(4-methoxyphenyl)-2-[(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide has a molecular weight of 477.63 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 23959548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).