(2S)-2-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentan-1-one

C12H24N2OS — CID 107571032

IUPAC(2S)-2-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentan-1-one
SMILESCCC[C@H](N)C(=O)N1CCSC(C)(C)CC1
InChIInChI=1S/C12H24N2OS/c1-4-5-10(13)11(15)14-7-6-12(2,3)16-9-8-14/h10H,4-9,13H2,1-3H3/t10-/m0/s1
InChIKeyQBTZSHRVDSRJIM-JTQLQIEISA-N
MW244.40 g/mol
LogP1.86
Rot. Bonds3

About (2S)-2-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentan-1-one

(2S)-2-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentan-1-one (PubChem CID 107571032) has the molecular formula C12H24N2OS and a molecular weight of 244.40 g/mol. Its IUPAC name is (2S)-2-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentan-1-one
PubChem CID107571032
Molecular FormulaC12H24N2OS
Molecular Weight244.40 g/mol
Exact Mass244.16
IUPAC Name(2S)-2-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentan-1-one
SMILESCCC[C@H](N)C(=O)N1CCSC(C)(C)CC1
InChIInChI=1S/C12H24N2OS/c1-4-5-10(13)11(15)14-7-6-12(2,3)16-9-8-14/h10H,4-9,13H2,1-3H3/t10-/m0/s1
InChIKeyQBTZSHRVDSRJIM-JTQLQIEISA-N
XLogP1.86
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-1-(2,2-dimethylthiomorpholin-4-yl)pentan-1-one
CID 103797336
3-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-1-one
CID 107454599
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropan-1-one
CID 107300674
(2S)-2-amino-1-(1,3-thiazolidin-3-yl)pentan-1-one
CID 70304364
2-amino-1-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]pentan-1-one
CID 112737767
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methyl-3-oxopropanethioamide
CID 107455059
2-amino-1-(azocan-1-yl)pentan-1-one;hydrochloride
CID 119264220
(2S)-2-amino-1-(8-azaspiro[4.5]decan-8-yl)hexan-1-one
CID 95023526
2-amino-1-(4-ethyl-4-methylpiperidin-1-yl)hexan-1-one
CID 63163139
2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]pentan-1-one;hydrochloride
CID 119329695
2-chloro-1-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
CID 107453818
(2S)-2-amino-1-piperazin-1-ylpentan-1-one
CID 93255588

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentan-1-one?
The IUPAC name of (2S)-2-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentan-1-one (CID 107571032) is (2S)-2-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentan-1-one?
The canonical SMILES for (2S)-2-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentan-1-one is CCC[C@H](N)C(=O)N1CCSC(C)(C)CC1.
What is the InChIKey of (2S)-2-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentan-1-one?
The InChIKey is QBTZSHRVDSRJIM-JTQLQIEISA-N. The full InChI is InChI=1S/C12H24N2OS/c1-4-5-10(13)11(15)14-7-6-12(2,3)16-9-8-14/h10H,4-9,13H2,1-3H3/t10-/m0/s1.
What are the key properties of (2S)-2-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentan-1-one?
(2S)-2-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentan-1-one has a molecular weight of 244.40 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentan-1-one is sourced from PubChem (CID 107571032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).