2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone

C19H25N3O2S2 — CID 90568356

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
SMILESO=C(CSc1nc2ccccc2o1)N1CCCSCC1CN1CCCC1
InChIInChI=1S/C19H25N3O2S2/c23-18(14-26-19-20-16-6-1-2-7-17(16)24-19)22-10-5-11-25-13-15(22)12-21-8-3-4-9-21/h1-2,6-7,15H,3-5,8-14H2
InChIKeyIWBWPGZSHDVRGN-UHFFFAOYSA-N
MW391.56 g/mol
LogP3.35
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone

2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone (PubChem CID 90568356) has the molecular formula C19H25N3O2S2 and a molecular weight of 391.56 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
PubChem CID90568356
Molecular FormulaC19H25N3O2S2
Molecular Weight391.56 g/mol
Exact Mass391.14
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
SMILESO=C(CSc1nc2ccccc2o1)N1CCCSCC1CN1CCCC1
InChIInChI=1S/C19H25N3O2S2/c23-18(14-26-19-20-16-6-1-2-7-17(16)24-19)22-10-5-11-25-13-15(22)12-21-8-3-4-9-21/h1-2,6-7,15H,3-5,8-14H2
InChIKeyIWBWPGZSHDVRGN-UHFFFAOYSA-N
XLogP3.35
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43421448
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]ethanone
CID 60574975
1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone
CID 90587487
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 17460219
2-phenoxy-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90568472
naphthalen-1-yl-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568465
2-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethyl]isoindole-1,3-dione
CID 90568542
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79404054
(2-bromophenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568806
2-(1H-indol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90568381
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-phenylazepan-1-yl)ethanone
CID 90608361
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone
CID 9006318

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone (CID 90568356) is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone is O=C(CSc1nc2ccccc2o1)N1CCCSCC1CN1CCCC1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone?
The InChIKey is IWBWPGZSHDVRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S2/c23-18(14-26-19-20-16-6-1-2-7-17(16)24-19)22-10-5-11-25-13-15(22)12-21-8-3-4-9-21/h1-2,6-7,15H,3-5,8-14H2.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone?
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone has a molecular weight of 391.56 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone is sourced from PubChem (CID 90568356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).