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

C25H29N3O3S2 — CID 41250965

IUPAC1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C25H29N3O3S2/c29-24(28-18-6-8-22(28)25-26-21-7-2-3-9-23(21)32-25)15-12-19-10-13-20(14-11-19)33(30,31)27-16-4-1-5-17-27/h2-3,7,9-11,13-14,22H,1,4-6,8,12,15-18H2/t22-/m0/s1
InChIKeyHOIMASVRGVHOKM-QFIPXVFZSA-N
MW483.66 g/mol
LogP4.77
Rot. Bonds6

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

1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one (PubChem CID 41250965) has the molecular formula C25H29N3O3S2 and a molecular weight of 483.66 g/mol. Its IUPAC name is 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
PubChem CID41250965
Molecular FormulaC25H29N3O3S2
Molecular Weight483.66 g/mol
Exact Mass483.17
IUPAC Name1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C25H29N3O3S2/c29-24(28-18-6-8-22(28)25-26-21-7-2-3-9-23(21)32-25)15-12-19-10-13-20(14-11-19)33(30,31)27-16-4-1-5-17-27/h2-3,7,9-11,13-14,22H,1,4-6,8,12,15-18H2/t22-/m0/s1
InChIKeyHOIMASVRGVHOKM-QFIPXVFZSA-N
XLogP4.77
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.66
LogP ≤ 54.77
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-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one
CID 41105386
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 25362514
[3-(azepan-1-ylsulfonyl)phenyl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 55329362
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(3-bromophenyl)propan-1-one
CID 112789722
3-(4-piperidin-1-ylsulfonylphenyl)-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]propan-1-one
CID 39689571
1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 25388512
1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 9266346
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 25377303
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one;hydrochloride
CID 119631998
4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-cycloheptyl-4-oxobutanamide
CID 28916671

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one?
The IUPAC name of 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one (CID 41250965) is 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one.
What is the SMILES notation for 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one?
The canonical SMILES for 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one is O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCC[C@H]1c1nc2ccccc2s1.
What is the InChIKey of 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one?
The InChIKey is HOIMASVRGVHOKM-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29N3O3S2/c29-24(28-18-6-8-22(28)25-26-21-7-2-3-9-23(21)32-25)15-12-19-10-13-20(14-11-19)33(30,31)27-16-4-1-5-17-27/h2-3,7,9-11,13-14,22H,1,4-6,8,12,15-18H2/t22-/m0/s1.
What are the key properties of 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one?
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one has a molecular weight of 483.66 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one is sourced from PubChem (CID 41250965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).