3-(morpholin-4-ylmethyl)-N-(naphthalen-1-ylmethyl)-1,4-thiazepane-4-carboxamide

C22H29N3O2S — CID 90569330

IUPAC3-(morpholin-4-ylmethyl)-N-(naphthalen-1-ylmethyl)-1,4-thiazepane-4-carboxamide
SMILESO=C(NCc1cccc2ccccc12)N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C22H29N3O2S/c26-22(23-15-19-7-3-6-18-5-1-2-8-21(18)19)25-9-4-14-28-17-20(25)16-24-10-12-27-13-11-24/h1-3,5-8,20H,4,9-17H2,(H,23,26)
InChIKeyKCUWONYTLBOAPU-UHFFFAOYSA-N
MW399.56 g/mol
LogP3.19
Rot. Bonds4

About 3-(morpholin-4-ylmethyl)-N-(naphthalen-1-ylmethyl)-1,4-thiazepane-4-carboxamide

3-(morpholin-4-ylmethyl)-N-(naphthalen-1-ylmethyl)-1,4-thiazepane-4-carboxamide (PubChem CID 90569330) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is 3-(morpholin-4-ylmethyl)-N-(naphthalen-1-ylmethyl)-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name3-(morpholin-4-ylmethyl)-N-(naphthalen-1-ylmethyl)-1,4-thiazepane-4-carboxamide
PubChem CID90569330
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name3-(morpholin-4-ylmethyl)-N-(naphthalen-1-ylmethyl)-1,4-thiazepane-4-carboxamide
SMILESO=C(NCc1cccc2ccccc12)N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C22H29N3O2S/c26-22(23-15-19-7-3-6-18-5-1-2-8-21(18)19)25-9-4-14-28-17-20(25)16-24-10-12-27-13-11-24/h1-3,5-8,20H,4,9-17H2,(H,23,26)
InChIKeyKCUWONYTLBOAPU-UHFFFAOYSA-N
XLogP3.19
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-naphthalen-1-ylmethanone
CID 90569209
(3R)-3-(morpholin-4-ylmethyl)-N-phenyl-1,4-thiazepane-4-carboxamide
CID 97105372
(3S)-N-(2-fluorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 97105395
(3S)-N-[2-(4-methoxyphenyl)ethyl]-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 97105385
N-(4-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90569312
naphthalen-1-yl-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568465
2-(3-methylphenyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90569229
2,2-dimethyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
CID 90569144
[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 90569206
3-(benzenesulfonyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
CID 71801888
[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-(2-nitrophenyl)methanone
CID 90569198
(5-chlorothiophen-2-yl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97041203

Frequently Asked Questions

What is the IUPAC name of 3-(morpholin-4-ylmethyl)-N-(naphthalen-1-ylmethyl)-1,4-thiazepane-4-carboxamide?
The IUPAC name of 3-(morpholin-4-ylmethyl)-N-(naphthalen-1-ylmethyl)-1,4-thiazepane-4-carboxamide (CID 90569330) is 3-(morpholin-4-ylmethyl)-N-(naphthalen-1-ylmethyl)-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for 3-(morpholin-4-ylmethyl)-N-(naphthalen-1-ylmethyl)-1,4-thiazepane-4-carboxamide?
The canonical SMILES for 3-(morpholin-4-ylmethyl)-N-(naphthalen-1-ylmethyl)-1,4-thiazepane-4-carboxamide is O=C(NCc1cccc2ccccc12)N1CCCSCC1CN1CCOCC1.
What is the InChIKey of 3-(morpholin-4-ylmethyl)-N-(naphthalen-1-ylmethyl)-1,4-thiazepane-4-carboxamide?
The InChIKey is KCUWONYTLBOAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c26-22(23-15-19-7-3-6-18-5-1-2-8-21(18)19)25-9-4-14-28-17-20(25)16-24-10-12-27-13-11-24/h1-3,5-8,20H,4,9-17H2,(H,23,26).
What are the key properties of 3-(morpholin-4-ylmethyl)-N-(naphthalen-1-ylmethyl)-1,4-thiazepane-4-carboxamide?
3-(morpholin-4-ylmethyl)-N-(naphthalen-1-ylmethyl)-1,4-thiazepane-4-carboxamide has a molecular weight of 399.56 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(morpholin-4-ylmethyl)-N-(naphthalen-1-ylmethyl)-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 90569330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).