(7,7-dimethyl-1,4-thiazepan-4-yl)-(4-ethylpiperidin-4-yl)methanone

C15H28N2OS — CID 107454654

IUPAC(7,7-dimethyl-1,4-thiazepan-4-yl)-(4-ethylpiperidin-4-yl)methanone
SMILESCCC1(C(=O)N2CCSC(C)(C)CC2)CCNCC1
InChIInChI=1S/C15H28N2OS/c1-4-15(5-8-16-9-6-15)13(18)17-10-7-14(2,3)19-12-11-17/h16H,4-12H2,1-3H3
InChIKeyZXNVNXBICPFFIR-UHFFFAOYSA-N
MW284.47 g/mol
LogP2.51
Rot. Bonds2

About (7,7-dimethyl-1,4-thiazepan-4-yl)-(4-ethylpiperidin-4-yl)methanone

(7,7-dimethyl-1,4-thiazepan-4-yl)-(4-ethylpiperidin-4-yl)methanone (PubChem CID 107454654) has the molecular formula C15H28N2OS and a molecular weight of 284.47 g/mol. Its IUPAC name is (7,7-dimethyl-1,4-thiazepan-4-yl)-(4-ethylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name(7,7-dimethyl-1,4-thiazepan-4-yl)-(4-ethylpiperidin-4-yl)methanone
PubChem CID107454654
Molecular FormulaC15H28N2OS
Molecular Weight284.47 g/mol
Exact Mass284.19
IUPAC Name(7,7-dimethyl-1,4-thiazepan-4-yl)-(4-ethylpiperidin-4-yl)methanone
SMILESCCC1(C(=O)N2CCSC(C)(C)CC2)CCNCC1
InChIInChI=1S/C15H28N2OS/c1-4-15(5-8-16-9-6-15)13(18)17-10-7-14(2,3)19-12-11-17/h16H,4-12H2,1-3H3
InChIKeyZXNVNXBICPFFIR-UHFFFAOYSA-N
XLogP2.51
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.47
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(7,7-dimethyl-1,4-thiazepan-4-yl)-(3-propylpyrrolidin-3-yl)methanone
CID 107454727
(4-ethylpiperidin-4-yl)-(4-methylpiperazin-1-yl)methanone
CID 55176815
(4,4-dimethylpiperidin-1-yl)-(3-ethylpyrrolidin-3-yl)methanone
CID 55165162
(4-ethylpiperidin-4-yl)-(4-prop-2-enylpiperazin-1-yl)methanone
CID 63128723
(4-ethylpiperidin-4-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 63128341
(4-ethylpiperidin-4-yl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 63128840
(4,4-dimethylazepan-1-yl)-(3-ethylpyrrolidin-3-yl)methanone
CID 65281182
2-chloro-1-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
CID 107453818
1-[4-(3-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]ethanone
CID 63140257
(4-ethylpiperidin-4-yl)-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 107220328
(4-ethylpiperidin-4-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 107217313
(4-ethylpiperidin-4-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 107217135

Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-1,4-thiazepan-4-yl)-(4-ethylpiperidin-4-yl)methanone?
The IUPAC name of (7,7-dimethyl-1,4-thiazepan-4-yl)-(4-ethylpiperidin-4-yl)methanone (CID 107454654) is (7,7-dimethyl-1,4-thiazepan-4-yl)-(4-ethylpiperidin-4-yl)methanone.
What is the SMILES notation for (7,7-dimethyl-1,4-thiazepan-4-yl)-(4-ethylpiperidin-4-yl)methanone?
The canonical SMILES for (7,7-dimethyl-1,4-thiazepan-4-yl)-(4-ethylpiperidin-4-yl)methanone is CCC1(C(=O)N2CCSC(C)(C)CC2)CCNCC1.
What is the InChIKey of (7,7-dimethyl-1,4-thiazepan-4-yl)-(4-ethylpiperidin-4-yl)methanone?
The InChIKey is ZXNVNXBICPFFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2OS/c1-4-15(5-8-16-9-6-15)13(18)17-10-7-14(2,3)19-12-11-17/h16H,4-12H2,1-3H3.
What are the key properties of (7,7-dimethyl-1,4-thiazepan-4-yl)-(4-ethylpiperidin-4-yl)methanone?
(7,7-dimethyl-1,4-thiazepan-4-yl)-(4-ethylpiperidin-4-yl)methanone has a molecular weight of 284.47 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-1,4-thiazepan-4-yl)-(4-ethylpiperidin-4-yl)methanone is sourced from PubChem (CID 107454654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).