[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-naphthalen-1-ylmethanone

C21H26N2O2S — CID 90569209

IUPAC[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-naphthalen-1-ylmethanone
SMILESO=C(c1cccc2ccccc12)N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C21H26N2O2S/c24-21(20-8-3-6-17-5-1-2-7-19(17)20)23-9-4-14-26-16-18(23)15-22-10-12-25-13-11-22/h1-3,5-8,18H,4,9-16H2
InChIKeyZBUYCZOWMRLEKF-UHFFFAOYSA-N
MW370.52 g/mol
LogP3.12
Rot. Bonds3

About [3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-naphthalen-1-ylmethanone

[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-naphthalen-1-ylmethanone (PubChem CID 90569209) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is [3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-naphthalen-1-ylmethanone
PubChem CID90569209
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-naphthalen-1-ylmethanone
SMILESO=C(c1cccc2ccccc12)N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C21H26N2O2S/c24-21(20-8-3-6-17-5-1-2-7-19(17)20)23-9-4-14-26-16-18(23)15-22-10-12-25-13-11-22/h1-3,5-8,18H,4,9-16H2
InChIKeyZBUYCZOWMRLEKF-UHFFFAOYSA-N
XLogP3.12
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

naphthalen-1-yl-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568465
[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 90569206
[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-(2-nitrophenyl)methanone
CID 90569198
3-(morpholin-4-ylmethyl)-N-(naphthalen-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90569330
(2-iodophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568446
(3R)-3-(morpholin-4-ylmethyl)-N-phenyl-1,4-thiazepane-4-carboxamide
CID 97105372
(5-chlorothiophen-2-yl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97041203
(2-bromophenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568806
(4-tert-butylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97041155
(2-phenoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568740
(3S)-N-(2-fluorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 97105395
3-[3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carbonyl]-1H-pyridazin-6-one
CID 90569112

Frequently Asked Questions

What is the IUPAC name of [3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-naphthalen-1-ylmethanone (CID 90569209) is [3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-naphthalen-1-ylmethanone is O=C(c1cccc2ccccc12)N1CCCSCC1CN1CCOCC1.
What is the InChIKey of [3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-naphthalen-1-ylmethanone?
The InChIKey is ZBUYCZOWMRLEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c24-21(20-8-3-6-17-5-1-2-7-19(17)20)23-9-4-14-26-16-18(23)15-22-10-12-25-13-11-22/h1-3,5-8,18H,4,9-16H2.
What are the key properties of [3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-naphthalen-1-ylmethanone?
[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-naphthalen-1-ylmethanone has a molecular weight of 370.52 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 90569209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).