1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one

C24H27N3O3S2 — CID 41105386

IUPAC1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C24H27N3O3S2/c28-23(27-17-5-7-21(27)24-25-20-6-1-2-8-22(20)31-24)14-11-18-9-12-19(13-10-18)32(29,30)26-15-3-4-16-26/h1-2,6,8-10,12-13,21H,3-5,7,11,14-17H2/t21-/m1/s1
InChIKeyKKVMZSDNYOVHPV-OAQYLSRUSA-N
MW469.63 g/mol
LogP4.38
Rot. Bonds6

About 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one

1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one (PubChem CID 41105386) has the molecular formula C24H27N3O3S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one
PubChem CID41105386
Molecular FormulaC24H27N3O3S2
Molecular Weight469.63 g/mol
Exact Mass469.15
IUPAC Name1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C24H27N3O3S2/c28-23(27-17-5-7-21(27)24-25-20-6-1-2-8-22(20)31-24)14-11-18-9-12-19(13-10-18)32(29,30)26-15-3-4-16-26/h1-2,6,8-10,12-13,21H,3-5,7,11,14-17H2/t21-/m1/s1
InChIKeyKKVMZSDNYOVHPV-OAQYLSRUSA-N
XLogP4.38
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 17391735
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 41250965
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
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1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(3-bromophenyl)propan-1-one
CID 112789722
[3-(azepan-1-ylsulfonyl)phenyl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 55329362
1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one
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CID 9266346
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 25377303
3-(4-piperidin-1-ylsulfonylphenyl)-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]propan-1-one
CID 39689571
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]methanone
CID 26729521

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one?
The IUPAC name of 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one (CID 41105386) is 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one.
What is the SMILES notation for 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one?
The canonical SMILES for 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one is O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC[C@@H]1c1nc2ccccc2s1.
What is the InChIKey of 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one?
The InChIKey is KKVMZSDNYOVHPV-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H27N3O3S2/c28-23(27-17-5-7-21(27)24-25-20-6-1-2-8-22(20)31-24)14-11-18-9-12-19(13-10-18)32(29,30)26-15-3-4-16-26/h1-2,6,8-10,12-13,21H,3-5,7,11,14-17H2/t21-/m1/s1.
What are the key properties of 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one?
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one has a molecular weight of 469.63 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one is sourced from PubChem (CID 41105386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).