(2R)-2-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)pentan-1-one

C10H20N2O3S — CID 103796728

IUPAC(2R)-2-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)pentan-1-one
SMILESCCC[C@@H](N)C(=O)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C10H20N2O3S/c1-2-4-9(11)10(13)12-5-3-7-16(14,15)8-6-12/h9H,2-8,11H2,1H3/t9-/m1/s1
InChIKeyGEVJYCODDCQBCU-SECBINFHSA-N
MW248.35 g/mol
LogP-0.24
Rot. Bonds3

About (2R)-2-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)pentan-1-one

(2R)-2-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)pentan-1-one (PubChem CID 103796728) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is (2R)-2-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)pentan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)pentan-1-one
PubChem CID103796728
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Name(2R)-2-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)pentan-1-one
SMILESCCC[C@@H](N)C(=O)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C10H20N2O3S/c1-2-4-9(11)10(13)12-5-3-7-16(14,15)8-6-12/h9H,2-8,11H2,1H3/t9-/m1/s1
InChIKeyGEVJYCODDCQBCU-SECBINFHSA-N
XLogP-0.24
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(azocan-1-yl)pentan-1-one;hydrochloride
CID 119264220
2-amino-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride
CID 119297853
(2S)-2-amino-1-[(3S)-3-hydroxypiperidin-1-yl]pentan-1-one
CID 93318647
(2S)-2-amino-1-piperazin-1-ylpentan-1-one
CID 93255588
2-amino-1-(3-methylpiperidin-1-yl)pentan-1-one
CID 43649995
2-amino-1-(4-methylazepan-1-yl)pentan-1-one;hydrochloride
CID 119307771
(2R)-2-amino-1-(1-oxo-1,4-thiazinan-4-yl)pentan-1-one
CID 94243526
(2S)-2-amino-1-(1,3-thiazolidin-3-yl)pentan-1-one
CID 70304364
4-[(2S)-2-aminopentanoyl]-N,N-dimethylpiperazine-1-carboxamide
CID 93373838
4-(2-aminopentanoyl)-N,N-dimethylpiperazine-1-carboxamide
CID 54872852
methyl 4-[(2S)-2-aminopentanoyl]piperazine-1-carboxylate
CID 93469912
(2S)-2-amino-1-(4-methyl-1,4-diazepan-1-yl)hexan-1-one
CID 93315574

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)pentan-1-one?
The IUPAC name of (2R)-2-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)pentan-1-one (CID 103796728) is (2R)-2-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)pentan-1-one.
What is the SMILES notation for (2R)-2-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)pentan-1-one?
The canonical SMILES for (2R)-2-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)pentan-1-one is CCC[C@@H](N)C(=O)N1CCCS(=O)(=O)CC1.
What is the InChIKey of (2R)-2-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)pentan-1-one?
The InChIKey is GEVJYCODDCQBCU-SECBINFHSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-2-4-9(11)10(13)12-5-3-7-16(14,15)8-6-12/h9H,2-8,11H2,1H3/t9-/m1/s1.
What are the key properties of (2R)-2-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)pentan-1-one?
(2R)-2-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)pentan-1-one has a molecular weight of 248.35 g/mol, XLogP of -0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)pentan-1-one is sourced from PubChem (CID 103796728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).