(3-aminocyclopentyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone

C13H24N2OS — CID 107454532

IUPAC(3-aminocyclopentyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
SMILESCC1(C)CCN(C(=O)C2CCC(N)C2)CCS1
InChIInChI=1S/C13H24N2OS/c1-13(2)5-6-15(7-8-17-13)12(16)10-3-4-11(14)9-10/h10-11H,3-9,14H2,1-2H3
InChIKeyWVTYCYCSKGZRKL-UHFFFAOYSA-N
MW256.41 g/mol
LogP1.86
Rot. Bonds1

About (3-aminocyclopentyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone

(3-aminocyclopentyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone (PubChem CID 107454532) has the molecular formula C13H24N2OS and a molecular weight of 256.41 g/mol. Its IUPAC name is (3-aminocyclopentyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(3-aminocyclopentyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
PubChem CID107454532
Molecular FormulaC13H24N2OS
Molecular Weight256.41 g/mol
Exact Mass256.16
IUPAC Name(3-aminocyclopentyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
SMILESCC1(C)CCN(C(=O)C2CCC(N)C2)CCS1
InChIInChI=1S/C13H24N2OS/c1-13(2)5-6-15(7-8-17-13)12(16)10-3-4-11(14)9-10/h10-11H,3-9,14H2,1-2H3
InChIKeyWVTYCYCSKGZRKL-UHFFFAOYSA-N
XLogP1.86
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)cyclohexane-1-carboxylic acid
CID 107457872
(3-aminocyclopentyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 66010680
[(1S,3S)-3-aminocyclopentyl]-pyrrolidin-1-ylmethanone
CID 97030843
[(1S,3R)-3-aminocyclopentyl]-(4,4-difluoropiperidin-1-yl)methanone;hydrochloride
CID 154910969
(3-aminocyclopentyl)-(azetidin-1-yl)methanone
CID 130546940
1-(3-aminocyclopentanecarbonyl)piperidine-4-carboxamide
CID 66030476
(3-aminocyclopentyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 66032470
(3-aminocyclopentyl)-(4-tert-butylpiperidin-1-yl)methanone
CID 66009012
2-amino-2-cyclopropyl-1-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-one
CID 107454692
(3-aminocyclohexyl)-(4-ethyl-4-methylpiperidin-1-yl)methanone;hydrochloride
CID 119766741
(3-aminocyclopentyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 66032292
[4-(3-aminocyclopentanecarbonyl)piperazin-1-yl]-cyclohexylmethanone;hydrochloride
CID 119755471

Frequently Asked Questions

What is the IUPAC name of (3-aminocyclopentyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
The IUPAC name of (3-aminocyclopentyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone (CID 107454532) is (3-aminocyclopentyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (3-aminocyclopentyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (3-aminocyclopentyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone is CC1(C)CCN(C(=O)C2CCC(N)C2)CCS1.
What is the InChIKey of (3-aminocyclopentyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
The InChIKey is WVTYCYCSKGZRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2OS/c1-13(2)5-6-15(7-8-17-13)12(16)10-3-4-11(14)9-10/h10-11H,3-9,14H2,1-2H3.
What are the key properties of (3-aminocyclopentyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
(3-aminocyclopentyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone has a molecular weight of 256.41 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminocyclopentyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 107454532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).