1,3-benzothiazol-2-yl-[1-[2-[1-benzoyl-3-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone

C34H37N3O4S — CID 10210432

IUPAC1,3-benzothiazol-2-yl-[1-[2-[1-benzoyl-3-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone
SMILESCOc1ccc(C2(CCN3CCC(C(=O)c4nc5ccccc5s4)CC3)CCN(C(=O)c3ccccc3)C2)cc1OC
InChIInChI=1S/C34H37N3O4S/c1-40-28-13-12-26(22-29(28)41-2)34(17-21-37(23-34)33(39)25-8-4-3-5-9-25)16-20-36-18-14-24(15-19-36)31(38)32-35-27-10-6-7-11-30(27)42-32/h3-13,22,24H,14-21,23H2,1-2H3
InChIKeyDZCUCBJXJDXIQX-UHFFFAOYSA-N
MW583.75 g/mol
LogP6.08
Rot. Bonds9

About 1,3-benzothiazol-2-yl-[1-[2-[1-benzoyl-3-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone

1,3-benzothiazol-2-yl-[1-[2-[1-benzoyl-3-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone (PubChem CID 10210432) has the molecular formula C34H37N3O4S and a molecular weight of 583.75 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl-[1-[2-[1-benzoyl-3-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-2-yl-[1-[2-[1-benzoyl-3-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone
PubChem CID10210432
Molecular FormulaC34H37N3O4S
Molecular Weight583.75 g/mol
Exact Mass583.25
IUPAC Name1,3-benzothiazol-2-yl-[1-[2-[1-benzoyl-3-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone
SMILESCOc1ccc(C2(CCN3CCC(C(=O)c4nc5ccccc5s4)CC3)CCN(C(=O)c3ccccc3)C2)cc1OC
InChIInChI=1S/C34H37N3O4S/c1-40-28-13-12-26(22-29(28)41-2)34(17-21-37(23-34)33(39)25-8-4-3-5-9-25)16-20-36-18-14-24(15-19-36)31(38)32-35-27-10-6-7-11-30(27)42-32/h3-13,22,24H,14-21,23H2,1-2H3
InChIKeyDZCUCBJXJDXIQX-UHFFFAOYSA-N
XLogP6.08
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.75
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[3-[2-[4-(1H-benzimidazole-2-carbonyl)piperidin-1-yl]ethyl]-3-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-2,6-dimethoxyphenyl] butanoate
CID 70239259
1H-benzimidazol-2-yl-[1-[2-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone
CID 18333355
1H-benzimidazol-2-yl-[1-[2-[3-(3-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone
CID 18333467
4-[2-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]butanoic acid;hydrochloride
CID 70341593
1H-benzimidazol-2-yl-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]methanone
CID 18333229
[1-[2-[1-benzoyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone
CID 18333538
1H-benzimidazol-2-yl-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-2-yl]methanone
CID 67699356
4-[[2-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]-5-[(1Z,3Z)-penta-1,3-dienyl]imidazol-1-yl]methyl]benzoic acid
CID 59976453
[3-(3,4-dimethoxyphenyl)-3-[2-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 54233020
[1-[2-[3-(4-methoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone
CID 10190413
[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone;methanesulfonic acid
CID 18333568
[3-(3,4-dimethoxyphenyl)-3-[2-[4-[[1-(furan-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 54463646

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-yl-[1-[2-[1-benzoyl-3-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone?
The IUPAC name of 1,3-benzothiazol-2-yl-[1-[2-[1-benzoyl-3-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone (CID 10210432) is 1,3-benzothiazol-2-yl-[1-[2-[1-benzoyl-3-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-2-yl-[1-[2-[1-benzoyl-3-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-2-yl-[1-[2-[1-benzoyl-3-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone is COc1ccc(C2(CCN3CCC(C(=O)c4nc5ccccc5s4)CC3)CCN(C(=O)c3ccccc3)C2)cc1OC.
What is the InChIKey of 1,3-benzothiazol-2-yl-[1-[2-[1-benzoyl-3-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone?
The InChIKey is DZCUCBJXJDXIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O4S/c1-40-28-13-12-26(22-29(28)41-2)34(17-21-37(23-34)33(39)25-8-4-3-5-9-25)16-20-36-18-14-24(15-19-36)31(38)32-35-27-10-6-7-11-30(27)42-32/h3-13,22,24H,14-21,23H2,1-2H3.
What are the key properties of 1,3-benzothiazol-2-yl-[1-[2-[1-benzoyl-3-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone?
1,3-benzothiazol-2-yl-[1-[2-[1-benzoyl-3-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone has a molecular weight of 583.75 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-yl-[1-[2-[1-benzoyl-3-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone is sourced from PubChem (CID 10210432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).