3-(7-methyl-1,4-thiazepan-4-yl)-3-oxopropanenitrile

C9H14N2OS — CID 130645008

IUPAC3-(7-methyl-1,4-thiazepan-4-yl)-3-oxopropanenitrile
SMILESCC1CCN(C(=O)CC#N)CCS1
InChIInChI=1S/C9H14N2OS/c1-8-3-5-11(6-7-13-8)9(12)2-4-10/h8H,2-3,5-7H2,1H3
InChIKeyFBPOWWNDUBHQPT-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.25
Rot. Bonds1

About 3-(7-methyl-1,4-thiazepan-4-yl)-3-oxopropanenitrile

3-(7-methyl-1,4-thiazepan-4-yl)-3-oxopropanenitrile (PubChem CID 130645008) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 3-(7-methyl-1,4-thiazepan-4-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(7-methyl-1,4-thiazepan-4-yl)-3-oxopropanenitrile
PubChem CID130645008
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name3-(7-methyl-1,4-thiazepan-4-yl)-3-oxopropanenitrile
SMILESCC1CCN(C(=O)CC#N)CCS1
InChIInChI=1S/C9H14N2OS/c1-8-3-5-11(6-7-13-8)9(12)2-4-10/h8H,2-3,5-7H2,1H3
InChIKeyFBPOWWNDUBHQPT-UHFFFAOYSA-N
XLogP1.25
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-oxo-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile
CID 58641605
3-cyclopropyl-3-hydroxy-1-(7-methyl-1,4-thiazepan-4-yl)propan-1-one
CID 138014011
3-(4-acetylpiperidin-1-yl)-3-oxopropanenitrile;ethane
CID 144882446
3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxopropanenitrile
CID 43133331
3-oxo-3-(4-propylpiperidin-1-yl)propanenitrile
CID 62205964
3-(4-acetylpiperazin-1-yl)-3-oxopropanenitrile
CID 24696391
3-(2,3-dimethylthiomorpholin-4-yl)-3-oxopropanenitrile
CID 104696946
3-(3-hydroxy-4-methylpiperidin-1-yl)-3-oxopropanenitrile
CID 104920596
ethane;3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile
CID 144539279
3-[(3R,4R)-3-(dimethylamino)-4-methylpiperidin-1-yl]-3-oxopropanenitrile
CID 58332184
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]propanamide
CID 108922132
3-(3,3-dimethylazetidin-1-yl)-3-oxopropanenitrile
CID 130659310

Frequently Asked Questions

What is the IUPAC name of 3-(7-methyl-1,4-thiazepan-4-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(7-methyl-1,4-thiazepan-4-yl)-3-oxopropanenitrile (CID 130645008) is 3-(7-methyl-1,4-thiazepan-4-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(7-methyl-1,4-thiazepan-4-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(7-methyl-1,4-thiazepan-4-yl)-3-oxopropanenitrile is CC1CCN(C(=O)CC#N)CCS1.
What is the InChIKey of 3-(7-methyl-1,4-thiazepan-4-yl)-3-oxopropanenitrile?
The InChIKey is FBPOWWNDUBHQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-8-3-5-11(6-7-13-8)9(12)2-4-10/h8H,2-3,5-7H2,1H3.
What are the key properties of 3-(7-methyl-1,4-thiazepan-4-yl)-3-oxopropanenitrile?
3-(7-methyl-1,4-thiazepan-4-yl)-3-oxopropanenitrile has a molecular weight of 198.29 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methyl-1,4-thiazepan-4-yl)-3-oxopropanenitrile is sourced from PubChem (CID 130645008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).