2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide

C25H30N4O3S2 — CID 41259886

IUPAC2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C25H30N4O3S2/c1-18-11-12-19(34(31,32)29-14-5-2-6-15-29)16-21(18)26-24(30)17-28-13-7-9-22(28)25-27-20-8-3-4-10-23(20)33-25/h3-4,8,10-12,16,22H,2,5-7,9,13-15,17H2,1H3,(H,26,30)/t22-/m0/s1
InChIKeyOJGBHAKXAHXIBS-QFIPXVFZSA-N
MW498.67 g/mol
LogP4.55
Rot. Bonds6

About 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide

2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide (PubChem CID 41259886) has the molecular formula C25H30N4O3S2 and a molecular weight of 498.67 g/mol. Its IUPAC name is 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
PubChem CID41259886
Molecular FormulaC25H30N4O3S2
Molecular Weight498.67 g/mol
Exact Mass498.18
IUPAC Name2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C25H30N4O3S2/c1-18-11-12-19(34(31,32)29-14-5-2-6-15-29)16-21(18)26-24(30)17-28-13-7-9-22(28)25-27-20-8-3-4-10-23(20)33-25/h3-4,8,10-12,16,22H,2,5-7,9,13-15,17H2,1H3,(H,26,30)/t22-/m0/s1
InChIKeyOJGBHAKXAHXIBS-QFIPXVFZSA-N
XLogP4.55
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 9135155
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 41137905
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 4824723
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 9134972
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide
CID 9135390
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 11931297
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 40939911
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 9135477
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 9135223
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 46561434
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 4824746
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 9135005

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide (CID 41259886) is 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide is Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CCC[C@H]1c1nc2ccccc2s1.
What is the InChIKey of 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is OJGBHAKXAHXIBS-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H30N4O3S2/c1-18-11-12-19(34(31,32)29-14-5-2-6-15-29)16-21(18)26-24(30)17-28-13-7-9-22(28)25-27-20-8-3-4-10-23(20)33-25/h3-4,8,10-12,16,22H,2,5-7,9,13-15,17H2,1H3,(H,26,30)/t22-/m0/s1.
What are the key properties of 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide?
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 498.67 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 41259886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).