7,7-dimethyl-4-[(3-methylpiperidin-3-yl)methyl]-1,4-thiazepane

C14H28N2S — CID 107456174

IUPAC7,7-dimethyl-4-[(3-methylpiperidin-3-yl)methyl]-1,4-thiazepane
SMILESCC1(CN2CCSC(C)(C)CC2)CCCNC1
InChIInChI=1S/C14H28N2S/c1-13(2)6-8-16(9-10-17-13)12-14(3)5-4-7-15-11-14/h15H,4-12H2,1-3H3
InChIKeyLXPKPFBIIRYJNP-UHFFFAOYSA-N
MW256.46 g/mol
LogP2.59
Rot. Bonds2

About 7,7-dimethyl-4-[(3-methylpiperidin-3-yl)methyl]-1,4-thiazepane

7,7-dimethyl-4-[(3-methylpiperidin-3-yl)methyl]-1,4-thiazepane (PubChem CID 107456174) has the molecular formula C14H28N2S and a molecular weight of 256.46 g/mol. Its IUPAC name is 7,7-dimethyl-4-[(3-methylpiperidin-3-yl)methyl]-1,4-thiazepane.

Molecular Properties

Compound Name7,7-dimethyl-4-[(3-methylpiperidin-3-yl)methyl]-1,4-thiazepane
PubChem CID107456174
Molecular FormulaC14H28N2S
Molecular Weight256.46 g/mol
Exact Mass256.20
IUPAC Name7,7-dimethyl-4-[(3-methylpiperidin-3-yl)methyl]-1,4-thiazepane
SMILESCC1(CN2CCSC(C)(C)CC2)CCCNC1
InChIInChI=1S/C14H28N2S/c1-13(2)6-8-16(9-10-17-13)12-14(3)5-4-7-15-11-14/h15H,4-12H2,1-3H3
InChIKeyLXPKPFBIIRYJNP-UHFFFAOYSA-N
XLogP2.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.46
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7,7-dimethyl-4-[(3-propylpiperidin-3-yl)methyl]-1,4-thiazepane
CID 107456138
1-methyl-4-[(3-methylpiperidin-3-yl)methyl]-1,4-diazepane
CID 63133054
1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cyclohexan-1-ol
CID 107271986
1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cyclohexane-1-carbaldehyde
CID 107459312
[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cycloheptyl]methanamine
CID 107456185
1-[(3-methylpiperidin-3-yl)methyl]-4-piperidin-1-ylpiperidine
CID 63133164
3-[[4-(methoxymethyl)piperidin-1-yl]methyl]-3-methylpiperidine
CID 63979023
4-[[1-(bromomethyl)cyclopropyl]methyl]-7,7-dimethyl-1,4-thiazepane
CID 107458344
1,2,6-trimethyl-4-[(3-methylpiperidin-3-yl)methyl]piperazine
CID 114547129
4-ethyl-1-[(3-ethylpiperidin-3-yl)methyl]-4-methylpiperidine
CID 63161620
2,2-dimethyl-4-[(1-methylcyclopropyl)methyl]thiomorpholine
CID 126999480
N-[[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cyclohexyl]methyl]ethanamine
CID 107459430

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-4-[(3-methylpiperidin-3-yl)methyl]-1,4-thiazepane?
The IUPAC name of 7,7-dimethyl-4-[(3-methylpiperidin-3-yl)methyl]-1,4-thiazepane (CID 107456174) is 7,7-dimethyl-4-[(3-methylpiperidin-3-yl)methyl]-1,4-thiazepane.
What is the SMILES notation for 7,7-dimethyl-4-[(3-methylpiperidin-3-yl)methyl]-1,4-thiazepane?
The canonical SMILES for 7,7-dimethyl-4-[(3-methylpiperidin-3-yl)methyl]-1,4-thiazepane is CC1(CN2CCSC(C)(C)CC2)CCCNC1.
What is the InChIKey of 7,7-dimethyl-4-[(3-methylpiperidin-3-yl)methyl]-1,4-thiazepane?
The InChIKey is LXPKPFBIIRYJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2S/c1-13(2)6-8-16(9-10-17-13)12-14(3)5-4-7-15-11-14/h15H,4-12H2,1-3H3.
What are the key properties of 7,7-dimethyl-4-[(3-methylpiperidin-3-yl)methyl]-1,4-thiazepane?
7,7-dimethyl-4-[(3-methylpiperidin-3-yl)methyl]-1,4-thiazepane has a molecular weight of 256.46 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-4-[(3-methylpiperidin-3-yl)methyl]-1,4-thiazepane is sourced from PubChem (CID 107456174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).