3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-methoxybenzonitrile

C16H22N2OS — CID 107271960

IUPAC3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1CN1CCSC(C)(C)CC1
InChIInChI=1S/C16H22N2OS/c1-16(2)6-7-18(8-9-20-16)12-14-10-13(11-17)4-5-15(14)19-3/h4-5,10H,6-9,12H2,1-3H3
InChIKeySZCQLBHQCGZLLG-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.28
Rot. Bonds3

About 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-methoxybenzonitrile

3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-methoxybenzonitrile (PubChem CID 107271960) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-methoxybenzonitrile
PubChem CID107271960
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1CN1CCSC(C)(C)CC1
InChIInChI=1S/C16H22N2OS/c1-16(2)6-7-18(8-9-20-16)12-14-10-13(11-17)4-5-15(14)19-3/h4-5,10H,6-9,12H2,1-3H3
InChIKeySZCQLBHQCGZLLG-UHFFFAOYSA-N
XLogP3.28
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-3-[(2-methylthiomorpholin-4-yl)methyl]benzonitrile
CID 115749596
3-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-4-methoxyphenyl]prop-2-yn-1-ol
CID 62932654
3-[(2,3-dimethylthiomorpholin-4-yl)methyl]-4-methoxybenzonitrile
CID 115750662
4-methoxy-3-[(3-propylpyrrolidin-1-yl)methyl]benzonitrile
CID 112703211
3-[[3-hydroxy-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]-4-methoxybenzonitrile
CID 128987402
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]aniline
CID 107453436
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-fluorobenzenecarbothioamide
CID 107455223
4-[(5-bromo-2-methoxyphenyl)methyl]thiomorpholine
CID 763011
4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methoxybenzenecarboximidamide
CID 107455552
4-[3-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]propoxy]benzonitrile
CID 112839730
3-[(4-amino-2-methylpiperidin-1-yl)methyl]-4-methoxybenzonitrile
CID 115312973
4-methoxy-3-(triazol-1-ylmethyl)benzonitrile
CID 91649200

Frequently Asked Questions

What is the IUPAC name of 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-methoxybenzonitrile?
The IUPAC name of 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-methoxybenzonitrile (CID 107271960) is 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-methoxybenzonitrile.
What is the SMILES notation for 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-methoxybenzonitrile?
The canonical SMILES for 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-methoxybenzonitrile is COc1ccc(C#N)cc1CN1CCSC(C)(C)CC1.
What is the InChIKey of 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-methoxybenzonitrile?
The InChIKey is SZCQLBHQCGZLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-16(2)6-7-18(8-9-20-16)12-14-10-13(11-17)4-5-15(14)19-3/h4-5,10H,6-9,12H2,1-3H3.
What are the key properties of 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-methoxybenzonitrile?
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-methoxybenzonitrile has a molecular weight of 290.43 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-methoxybenzonitrile is sourced from PubChem (CID 107271960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).