2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-methylcycloheptan-1-amine

C16H32N2S — CID 107459340

IUPAC2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-methylcycloheptan-1-amine
SMILESCNC1CCCCCC1CN1CCSC(C)(C)CC1
InChIInChI=1S/C16H32N2S/c1-16(2)9-10-18(11-12-19-16)13-14-7-5-4-6-8-15(14)17-3/h14-15,17H,4-13H2,1-3H3
InChIKeyCYXITQOSSSYSPK-UHFFFAOYSA-N
MW284.51 g/mol
LogP3.37
Rot. Bonds3

About 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-methylcycloheptan-1-amine

2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-methylcycloheptan-1-amine (PubChem CID 107459340) has the molecular formula C16H32N2S and a molecular weight of 284.51 g/mol. Its IUPAC name is 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-methylcycloheptan-1-amine.

Molecular Properties

Compound Name2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-methylcycloheptan-1-amine
PubChem CID107459340
Molecular FormulaC16H32N2S
Molecular Weight284.51 g/mol
Exact Mass284.23
IUPAC Name2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-methylcycloheptan-1-amine
SMILESCNC1CCCCCC1CN1CCSC(C)(C)CC1
InChIInChI=1S/C16H32N2S/c1-16(2)9-10-18(11-12-19-16)13-14-7-5-4-6-8-15(14)17-3/h14-15,17H,4-13H2,1-3H3
InChIKeyCYXITQOSSSYSPK-UHFFFAOYSA-N
XLogP3.37
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.51
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cycloheptan-1-amine
CID 107456123
2-[(4,4-diethylpiperidin-1-yl)methyl]-N-methylcyclopentan-1-amine
CID 63160246
2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-N-methylcyclopentan-1-amine
CID 62610911
2-[(4,4-dimethylpiperidin-1-yl)methyl]-N-ethylcycloheptan-1-amine
CID 62931664
7,7-dimethyl-4-(piperidin-2-ylmethyl)-1,4-thiazepane
CID 107455308
5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-ethyl-2,2-dimethylcyclopentan-1-amine
CID 107459384
7,7-dimethyl-4-(pyrrolidin-2-ylmethyl)-1,4-thiazepane
CID 107455301
2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-N-methylcyclohexan-1-amine
CID 62888860
2-[(4-ethylpiperidin-1-yl)methyl]-N-methylcyclopentan-1-amine
CID 62609502
N-methyl-2-[(4-propylpiperazin-1-yl)methyl]cyclopentan-1-amine
CID 55094031
N-methyl-2-[(4-methylazepan-1-yl)methyl]cyclopentan-1-amine
CID 63623587
N-methyl-2-[(3-methylpyrrolidin-1-yl)methyl]cyclopentan-1-amine
CID 62609782

Frequently Asked Questions

What is the IUPAC name of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-methylcycloheptan-1-amine?
The IUPAC name of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-methylcycloheptan-1-amine (CID 107459340) is 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-methylcycloheptan-1-amine.
What is the SMILES notation for 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-methylcycloheptan-1-amine?
The canonical SMILES for 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-methylcycloheptan-1-amine is CNC1CCCCCC1CN1CCSC(C)(C)CC1.
What is the InChIKey of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-methylcycloheptan-1-amine?
The InChIKey is CYXITQOSSSYSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2S/c1-16(2)9-10-18(11-12-19-16)13-14-7-5-4-6-8-15(14)17-3/h14-15,17H,4-13H2,1-3H3.
What are the key properties of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-methylcycloheptan-1-amine?
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-methylcycloheptan-1-amine has a molecular weight of 284.51 g/mol, XLogP of 3.37, 3 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)methyl]-N-methylcycloheptan-1-amine is sourced from PubChem (CID 107459340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).