[1-(1,4-dithiepan-6-yl)piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone

C20H29NO2S2 — CID 45198049

IUPAC[1-(1,4-dithiepan-6-yl)piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1cccc(C(=O)C2CCCN(C3CSCCSC3)C2)c1
InChIInChI=1S/C20H29NO2S2/c1-15(2)23-19-7-3-5-16(11-19)20(22)17-6-4-8-21(12-17)18-13-24-9-10-25-14-18/h3,5,7,11,15,17-18H,4,6,8-10,12-14H2,1-2H3
InChIKeyOEZZBJFYPXYSNW-UHFFFAOYSA-N
MW379.59 g/mol
LogP4.22
Rot. Bonds5

About [1-(1,4-dithiepan-6-yl)piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone

[1-(1,4-dithiepan-6-yl)piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone (PubChem CID 45198049) has the molecular formula C20H29NO2S2 and a molecular weight of 379.59 g/mol. Its IUPAC name is [1-(1,4-dithiepan-6-yl)piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name[1-(1,4-dithiepan-6-yl)piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
PubChem CID45198049
Molecular FormulaC20H29NO2S2
Molecular Weight379.59 g/mol
Exact Mass379.16
IUPAC Name[1-(1,4-dithiepan-6-yl)piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1cccc(C(=O)C2CCCN(C3CSCCSC3)C2)c1
InChIInChI=1S/C20H29NO2S2/c1-15(2)23-19-7-3-5-16(11-19)20(22)17-6-4-8-21(12-17)18-13-24-9-10-25-14-18/h3,5,7,11,15,17-18H,4,6,8-10,12-14H2,1-2H3
InChIKeyOEZZBJFYPXYSNW-UHFFFAOYSA-N
XLogP4.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.59
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-methylpiperidin-3-yl)-(3-propan-2-yloxyphenyl)methanone
CID 45245966
(3S)-N-ethyl-3-(3-propan-2-yloxybenzoyl)piperidine-1-carboxamide
CID 26406225
N-ethyl-3-(3-propan-2-yloxybenzoyl)piperidine-1-carboxamide
CID 45250289
[1-[(4-hydroxyphenyl)methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
CID 45244750
N-cyclopropyl-2-[3-(3-propan-2-yloxybenzoyl)piperidin-1-yl]acetamide
CID 56869733
[(3S)-1-(3-ethynylbenzoyl)piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
CID 26409527
1,3-dimethyl-6-[(3R)-3-(3-propan-2-yloxybenzoyl)piperidine-1-carbonyl]pyrimidine-2,4-dione
CID 42115571
[(3R)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
CID 95717856
[(3S)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
CID 95717857
ethyl 2-[[(3R)-3-(3-propan-2-yloxybenzoyl)piperidine-1-carbonyl]amino]acetate
CID 25377875
(3-propan-2-yloxyphenyl)-[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]methanone
CID 45172268
[(3R)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
CID 51510402

Frequently Asked Questions

What is the IUPAC name of [1-(1,4-dithiepan-6-yl)piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone?
The IUPAC name of [1-(1,4-dithiepan-6-yl)piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone (CID 45198049) is [1-(1,4-dithiepan-6-yl)piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for [1-(1,4-dithiepan-6-yl)piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone?
The canonical SMILES for [1-(1,4-dithiepan-6-yl)piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone is CC(C)Oc1cccc(C(=O)C2CCCN(C3CSCCSC3)C2)c1.
What is the InChIKey of [1-(1,4-dithiepan-6-yl)piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone?
The InChIKey is OEZZBJFYPXYSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO2S2/c1-15(2)23-19-7-3-5-16(11-19)20(22)17-6-4-8-21(12-17)18-13-24-9-10-25-14-18/h3,5,7,11,15,17-18H,4,6,8-10,12-14H2,1-2H3.
What are the key properties of [1-(1,4-dithiepan-6-yl)piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone?
[1-(1,4-dithiepan-6-yl)piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone has a molecular weight of 379.59 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,4-dithiepan-6-yl)piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 45198049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).