2-(7,7-dimethyl-1,4-thiazepan-4-yl)acetamide

C9H18N2OS — CID 107271958

IUPAC2-(7,7-dimethyl-1,4-thiazepan-4-yl)acetamide
SMILESCC1(C)CCN(CC(N)=O)CCS1
InChIInChI=1S/C9H18N2OS/c1-9(2)3-4-11(5-6-13-9)7-8(10)12/h3-7H2,1-2H3,(H2,10,12)
InChIKeyUDZXTSKQNUDVQH-UHFFFAOYSA-N
MW202.32 g/mol
LogP0.69
Rot. Bonds2

About 2-(7,7-dimethyl-1,4-thiazepan-4-yl)acetamide

2-(7,7-dimethyl-1,4-thiazepan-4-yl)acetamide (PubChem CID 107271958) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is 2-(7,7-dimethyl-1,4-thiazepan-4-yl)acetamide.

Molecular Properties

Compound Name2-(7,7-dimethyl-1,4-thiazepan-4-yl)acetamide
PubChem CID107271958
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC Name2-(7,7-dimethyl-1,4-thiazepan-4-yl)acetamide
SMILESCC1(C)CCN(CC(N)=O)CCS1
InChIInChI=1S/C9H18N2OS/c1-9(2)3-4-11(5-6-13-9)7-8(10)12/h3-7H2,1-2H3,(H2,10,12)
InChIKeyUDZXTSKQNUDVQH-UHFFFAOYSA-N
XLogP0.69
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-oxopentanoate
CID 107456942
methyl 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanoate
CID 107456463
1-(5-chlorothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
CID 107456966
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(1H-pyrrol-2-yl)ethanone
CID 107456944
1-(3,4-difluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
CID 107456968
4-(2-fluoroethyl)-7,7-dimethyl-1,4-thiazepane
CID 130739897
4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethylbut-2-enoic acid
CID 107456456
3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanal
CID 107456887
1-(3-bromophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
CID 107456818
4-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 107455407
1-(2,3-dihydro-1H-inden-5-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
CID 107456799
4-butyl-7,7-dimethyl-1,4-thiazepane
CID 130684561

Frequently Asked Questions

What is the IUPAC name of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)acetamide?
The IUPAC name of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)acetamide (CID 107271958) is 2-(7,7-dimethyl-1,4-thiazepan-4-yl)acetamide.
What is the SMILES notation for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)acetamide?
The canonical SMILES for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)acetamide is CC1(C)CCN(CC(N)=O)CCS1.
What is the InChIKey of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)acetamide?
The InChIKey is UDZXTSKQNUDVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS/c1-9(2)3-4-11(5-6-13-9)7-8(10)12/h3-7H2,1-2H3,(H2,10,12).
What are the key properties of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)acetamide?
2-(7,7-dimethyl-1,4-thiazepan-4-yl)acetamide has a molecular weight of 202.32 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)acetamide is sourced from PubChem (CID 107271958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).