2-(2-amino-2-methylpropyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone

C11H23N3OS — CID 66230148

IUPAC2-(2-amino-2-methylpropyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone
SMILESCC(C)(N)CSCC(=O)N1CCCNCC1
InChIInChI=1S/C11H23N3OS/c1-11(2,12)9-16-8-10(15)14-6-3-4-13-5-7-14/h13H,3-9,12H2,1-2H3
InChIKeyIWURETDEKIOPJM-UHFFFAOYSA-N
MW245.39 g/mol
LogP0.28
Rot. Bonds4

About 2-(2-amino-2-methylpropyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone

2-(2-amino-2-methylpropyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone (PubChem CID 66230148) has the molecular formula C11H23N3OS and a molecular weight of 245.39 g/mol. Its IUPAC name is 2-(2-amino-2-methylpropyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-amino-2-methylpropyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone
PubChem CID66230148
Molecular FormulaC11H23N3OS
Molecular Weight245.39 g/mol
Exact Mass245.16
IUPAC Name2-(2-amino-2-methylpropyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone
SMILESCC(C)(N)CSCC(=O)N1CCCNCC1
InChIInChI=1S/C11H23N3OS/c1-11(2,12)9-16-8-10(15)14-6-3-4-13-5-7-14/h13H,3-9,12H2,1-2H3
InChIKeyIWURETDEKIOPJM-UHFFFAOYSA-N
XLogP0.28
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-amino-2-methylpropyl)sulfanyl-1-(azetidin-1-yl)ethanone
CID 66221215
2-(2-amino-2-methylpropyl)sulfanyl-1-morpholin-4-ylethanone
CID 66231125
1-(1,4-diazepan-1-yl)-5,5-dimethylhexan-1-one
CID 119418751
1-[2-(2-amino-2-methylpropyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 66228970
1-(1,4-diazepan-1-yl)butan-1-one
CID 10631004
4-(1,4-diazepan-1-yl)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 61405418
ethyl 2-(1,4-diazepane-1-carbonyl)-3,3-dimethylbutanoate
CID 116537814
2-amino-1-(1,4-diazepan-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one
CID 79796528
(3R)-1-(1,4-diazepan-1-yl)-3,5,5-trimethylhexan-1-one
CID 93256894
2-(3-aminopropylsulfanyl)-1-piperazin-1-ylethanone
CID 66217030
N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-3,3-dimethylbutanamide
CID 119416513
5-amino-1-(1,4-diazepan-1-yl)hexan-1-one
CID 82848388

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-2-methylpropyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-(2-amino-2-methylpropyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone (CID 66230148) is 2-(2-amino-2-methylpropyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-(2-amino-2-methylpropyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-(2-amino-2-methylpropyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone is CC(C)(N)CSCC(=O)N1CCCNCC1.
What is the InChIKey of 2-(2-amino-2-methylpropyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone?
The InChIKey is IWURETDEKIOPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3OS/c1-11(2,12)9-16-8-10(15)14-6-3-4-13-5-7-14/h13H,3-9,12H2,1-2H3.
What are the key properties of 2-(2-amino-2-methylpropyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone?
2-(2-amino-2-methylpropyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone has a molecular weight of 245.39 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-2-methylpropyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 66230148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).