1-(azepan-1-yl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone

C19H25N3OS — CID 8893521

IUPAC1-(azepan-1-yl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(CN1CCC[C@@H]1c1nc2ccccc2s1)N1CCCCCC1
InChIInChI=1S/C19H25N3OS/c23-18(21-11-5-1-2-6-12-21)14-22-13-7-9-16(22)19-20-15-8-3-4-10-17(15)24-19/h3-4,8,10,16H,1-2,5-7,9,11-14H2/t16-/m1/s1
InChIKeyLKIUHSDLVJGXOE-MRXNPFEDSA-N
MW343.50 g/mol
LogP3.84
Rot. Bonds3

About 1-(azepan-1-yl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone

1-(azepan-1-yl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone (PubChem CID 8893521) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone
PubChem CID8893521
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC Name1-(azepan-1-yl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(CN1CCC[C@@H]1c1nc2ccccc2s1)N1CCCCCC1
InChIInChI=1S/C19H25N3OS/c23-18(21-11-5-1-2-6-12-21)14-22-13-7-9-16(22)19-20-15-8-3-4-10-17(15)24-19/h3-4,8,10,16H,1-2,5-7,9,11-14H2/t16-/m1/s1
InChIKeyLKIUHSDLVJGXOE-MRXNPFEDSA-N
XLogP3.84
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 78790074
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-piperidin-1-ylethanone
CID 9135313
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 9135130
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 9135310
ethyl 4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate
CID 16566238
3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982273
4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 84909068
4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]butan-1-ol
CID 110931453
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 9135747
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-benzylacetamide
CID 9033359
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-methyl-N-phenylacetamide
CID 9134895
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(methylcarbamoyl)acetamide
CID 8709385

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone (CID 8893521) is 1-(azepan-1-yl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone is O=C(CN1CCC[C@@H]1c1nc2ccccc2s1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is LKIUHSDLVJGXOE-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H25N3OS/c23-18(21-11-5-1-2-6-12-21)14-22-13-7-9-16(22)19-20-15-8-3-4-10-17(15)24-19/h3-4,8,10,16H,1-2,5-7,9,11-14H2/t16-/m1/s1.
What are the key properties of 1-(azepan-1-yl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone?
1-(azepan-1-yl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 343.50 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 8893521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).