N-[[(3R)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide

C22H25N3O3S3 — CID 95250014

IUPACN-[[(3R)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@@H]2CCCN(C(=O)CSc3nc4ccccc4s3)C2)cc1
InChIInChI=1S/C22H25N3O3S3/c1-16-8-10-18(11-9-16)31(27,28)23-13-17-5-4-12-25(14-17)21(26)15-29-22-24-19-6-2-3-7-20(19)30-22/h2-3,6-11,17,23H,4-5,12-15H2,1H3/t17-/m0/s1
InChIKeyYEFVZDKSXUBFCG-KRWDZBQOSA-N
MW475.66 g/mol
LogP3.91
Rot. Bonds7

About N-[[(3R)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide

N-[[(3R)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide (PubChem CID 95250014) has the molecular formula C22H25N3O3S3 and a molecular weight of 475.66 g/mol. Its IUPAC name is N-[[(3R)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(3R)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide
PubChem CID95250014
Molecular FormulaC22H25N3O3S3
Molecular Weight475.66 g/mol
Exact Mass475.11
IUPAC NameN-[[(3R)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@@H]2CCCN(C(=O)CSc3nc4ccccc4s3)C2)cc1
InChIInChI=1S/C22H25N3O3S3/c1-16-8-10-18(11-9-16)31(27,28)23-13-17-5-4-12-25(14-17)21(26)15-29-22-24-19-6-2-3-7-20(19)30-22/h2-3,6-11,17,23H,4-5,12-15H2,1H3/t17-/m0/s1
InChIKeyYEFVZDKSXUBFCG-KRWDZBQOSA-N
XLogP3.91
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.66
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-N-[[(3S)-1-(2-naphthalen-2-ylacetyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 52522304
4-methoxy-N-[[1-(2-phenylsulfanylacetyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 45203635
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methylphenyl)sulfonylacetamide
CID 1299526
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(phenylmethoxymethyl)piperidin-1-yl]ethanone
CID 90505082
4-methyl-N-[[(3R)-1-(naphthalene-1-carbonyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 52507385
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)ethanone;hydrochloride
CID 119594939
N-[[1-(4-aminobutanoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide;hydrochloride
CID 119314566
2-[1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidin-4-yl]sulfonyl-N-methylacetamide
CID 90592728
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-pyrimidin-2-yloxypiperidin-1-yl)ethanone
CID 122257190
4-methyl-N-[[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]methyl]benzenesulfonamide
CID 60618195
N-[[(3R)-1-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]piperidin-3-yl]methyl]thiophene-2-sulfonamide
CID 25489580
N-[[1-(4-amino-3-methoxybutanoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide;hydrochloride
CID 120591312

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[(3R)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide (CID 95250014) is N-[[(3R)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(3R)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[(3R)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC[C@@H]2CCCN(C(=O)CSc3nc4ccccc4s3)C2)cc1.
What is the InChIKey of N-[[(3R)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is YEFVZDKSXUBFCG-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25N3O3S3/c1-16-8-10-18(11-9-16)31(27,28)23-13-17-5-4-12-25(14-17)21(26)15-29-22-24-19-6-2-3-7-20(19)30-22/h2-3,6-11,17,23H,4-5,12-15H2,1H3/t17-/m0/s1.
What are the key properties of N-[[(3R)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide?
N-[[(3R)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 475.66 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 95250014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).