1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]pentan-1-one

C15H28N2OS — CID 90568398

IUPAC1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]pentan-1-one
SMILESCCCCC(=O)N1CCCSCC1CN1CCCC1
InChIInChI=1S/C15H28N2OS/c1-2-3-7-15(18)17-10-6-11-19-13-14(17)12-16-8-4-5-9-16/h14H,2-13H2,1H3
InChIKeyNHSMRDKHSYYLKA-UHFFFAOYSA-N
MW284.47 g/mol
LogP2.61
Rot. Bonds5

About 1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]pentan-1-one

1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]pentan-1-one (PubChem CID 90568398) has the molecular formula C15H28N2OS and a molecular weight of 284.47 g/mol. Its IUPAC name is 1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]pentan-1-one.

Molecular Properties

Compound Name1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]pentan-1-one
PubChem CID90568398
Molecular FormulaC15H28N2OS
Molecular Weight284.47 g/mol
Exact Mass284.19
IUPAC Name1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]pentan-1-one
SMILESCCCCC(=O)N1CCCSCC1CN1CCCC1
InChIInChI=1S/C15H28N2OS/c1-2-3-7-15(18)17-10-6-11-19-13-14(17)12-16-8-4-5-9-16/h14H,2-13H2,1H3
InChIKeyNHSMRDKHSYYLKA-UHFFFAOYSA-N
XLogP2.61
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.47
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
CID 90568416
2-phenoxy-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90568472
ethyl (3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxylate
CID 97041197
2-(4-chlorophenoxy)-1-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 97038535
1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone;hydrochloride
CID 142636132
2-(3-methylphenoxy)-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90568848
1-(2-ethylpiperidin-1-yl)pentan-1-one
CID 3041221
3,3-dimethyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]butan-1-one
CID 90569146
2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90568716
2-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethyl]isoindole-1,3-dione
CID 90568542
(4-methoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568787
2-(4-nonanoylthiomorpholin-3-yl)acetic acid
CID 66445249

Frequently Asked Questions

What is the IUPAC name of 1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]pentan-1-one?
The IUPAC name of 1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]pentan-1-one (CID 90568398) is 1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]pentan-1-one.
What is the SMILES notation for 1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]pentan-1-one?
The canonical SMILES for 1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]pentan-1-one is CCCCC(=O)N1CCCSCC1CN1CCCC1.
What is the InChIKey of 1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]pentan-1-one?
The InChIKey is NHSMRDKHSYYLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2OS/c1-2-3-7-15(18)17-10-6-11-19-13-14(17)12-16-8-4-5-9-16/h14H,2-13H2,1H3.
What are the key properties of 1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]pentan-1-one?
1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]pentan-1-one has a molecular weight of 284.47 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]pentan-1-one is sourced from PubChem (CID 90568398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).