[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone

C24H27N3O3S2 — CID 27782516

IUPAC[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C24H27N3O3S2/c1-17-8-10-19(11-9-17)32(29,30)27-14-4-6-21(27)24(28)26-15-12-18(13-16-26)23-25-20-5-2-3-7-22(20)31-23/h2-3,5,7-11,18,21H,4,6,12-16H2,1H3/t21-/m0/s1
InChIKeyJLVNNONNSNYLHE-NRFANRHFSA-N
MW469.63 g/mol
LogP4.16
Rot. Bonds4

About [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone (PubChem CID 27782516) has the molecular formula C24H27N3O3S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
PubChem CID27782516
Molecular FormulaC24H27N3O3S2
Molecular Weight469.63 g/mol
Exact Mass469.15
IUPAC Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C24H27N3O3S2/c1-17-8-10-19(11-9-17)32(29,30)27-14-4-6-21(27)24(28)26-15-12-18(13-16-26)23-25-20-5-2-3-7-22(20)31-23/h2-3,5,7-11,18,21H,4,6,12-16H2,1H3/t21-/m0/s1
InChIKeyJLVNNONNSNYLHE-NRFANRHFSA-N
XLogP4.16
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(benzenesulfonyl)piperidin-2-yl]-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 46698817
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-2-yl)methanone
CID 16857521
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 23853309
1,3-benzothiazol-2-ylmethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2103340
[1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55941516
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16923602
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 26013824
1,3-benzothiazol-2-ylmethyl (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 27278317
N-(1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16827943
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
CID 3825006
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 51672329

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone (CID 27782516) is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The InChIKey is JLVNNONNSNYLHE-NRFANRHFSA-N. The full InChI is InChI=1S/C24H27N3O3S2/c1-17-8-10-19(11-9-17)32(29,30)27-14-4-6-21(27)24(28)26-15-12-18(13-16-26)23-25-20-5-2-3-7-22(20)31-23/h2-3,5,7-11,18,21H,4,6,12-16H2,1H3/t21-/m0/s1.
What are the key properties of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone has a molecular weight of 469.63 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 27782516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).