2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone

C23H29N3O2S — CID 8651776

IUPAC2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOCCn1c(C)cc(C(=O)CN2CCC[C@H](c3nc4ccccc4s3)C2)c1C
InChIInChI=1S/C23H29N3O2S/c1-16-13-19(17(2)26(16)11-12-28-3)21(27)15-25-10-6-7-18(14-25)23-24-20-8-4-5-9-22(20)29-23/h4-5,8-9,13,18H,6-7,10-12,14-15H2,1-3H3/t18-/m0/s1
InChIKeyFOOVQXCAQMAOCI-SFHVURJKSA-N
MW411.57 g/mol
LogP4.42
Rot. Bonds7

About 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 8651776) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID8651776
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Name2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOCCn1c(C)cc(C(=O)CN2CCC[C@H](c3nc4ccccc4s3)C2)c1C
InChIInChI=1S/C23H29N3O2S/c1-16-13-19(17(2)26(16)11-12-28-3)21(27)15-25-10-6-7-18(14-25)23-24-20-8-4-5-9-22(20)29-23/h4-5,8-9,13,18H,6-7,10-12,14-15H2,1-3H3/t18-/m0/s1
InChIKeyFOOVQXCAQMAOCI-SFHVURJKSA-N
XLogP4.42
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 8652060
2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 17428236
ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]piperazine-1-carboxylate
CID 9389528
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 9388719
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 8679950
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 26007740
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone
CID 9377898
ethyl (3R)-1-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 8560715
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-ethylpent-1-yn-3-yl)acetamide
CID 8680312
2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 17494075
2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 124735256
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-methylbutyl)acetamide
CID 9389521

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 8651776) is 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone is COCCn1c(C)cc(C(=O)CN2CCC[C@H](c3nc4ccccc4s3)C2)c1C.
What is the InChIKey of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is FOOVQXCAQMAOCI-SFHVURJKSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-16-13-19(17(2)26(16)11-12-28-3)21(27)15-25-10-6-7-18(14-25)23-24-20-8-4-5-9-22(20)29-23/h4-5,8-9,13,18H,6-7,10-12,14-15H2,1-3H3/t18-/m0/s1.
What are the key properties of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 411.57 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 8651776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).