7,7-dimethyl-4-(piperidin-2-ylmethyl)-1,4-thiazepane

C13H26N2S — CID 107455308

IUPAC7,7-dimethyl-4-(piperidin-2-ylmethyl)-1,4-thiazepane
SMILESCC1(C)CCN(CC2CCCCN2)CCS1
InChIInChI=1S/C13H26N2S/c1-13(2)6-8-15(9-10-16-13)11-12-5-3-4-7-14-12/h12,14H,3-11H2,1-2H3
InChIKeyFYHIAGKBYXBMPE-UHFFFAOYSA-N
MW242.43 g/mol
LogP2.35
Rot. Bonds2

About 7,7-dimethyl-4-(piperidin-2-ylmethyl)-1,4-thiazepane

7,7-dimethyl-4-(piperidin-2-ylmethyl)-1,4-thiazepane (PubChem CID 107455308) has the molecular formula C13H26N2S and a molecular weight of 242.43 g/mol. Its IUPAC name is 7,7-dimethyl-4-(piperidin-2-ylmethyl)-1,4-thiazepane.

Molecular Properties

Compound Name7,7-dimethyl-4-(piperidin-2-ylmethyl)-1,4-thiazepane
PubChem CID107455308
Molecular FormulaC13H26N2S
Molecular Weight242.43 g/mol
Exact Mass242.18
IUPAC Name7,7-dimethyl-4-(piperidin-2-ylmethyl)-1,4-thiazepane
SMILESCC1(C)CCN(CC2CCCCN2)CCS1
InChIInChI=1S/C13H26N2S/c1-13(2)6-8-15(9-10-16-13)11-12-5-3-4-7-14-12/h12,14H,3-11H2,1-2H3
InChIKeyFYHIAGKBYXBMPE-UHFFFAOYSA-N
XLogP2.35
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7,7-dimethyl-4-(pyrrolidin-2-ylmethyl)-1,4-thiazepane
CID 107455301
4-[[(2R)-piperidin-2-yl]methyl]thiomorpholine
CID 28787643
7,7-dimethyl-4-(2-piperidin-2-ylethylsulfonyl)-1,4-thiazepane
CID 107456569
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cycloheptan-1-amine
CID 107456123
4-methyl-1-[[(2S)-piperidin-2-yl]methyl]piperidine
CID 7141723
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-methylcycloheptan-1-amine
CID 107459340
1-[[(2R)-piperidin-2-yl]methyl]piperidin-4-ol
CID 86323612
2-[(2,2-dimethylpyrrolidin-1-yl)methyl]piperidine
CID 63220052
1-(azepan-2-ylmethyl)-4-methylazepane
CID 64570778
2-[(4-methoxypiperidin-1-yl)methyl]azepane
CID 64569369
2-[(3-methoxy-3-methylpiperidin-1-yl)methyl]azepane
CID 107393237
(2S)-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]piperidine
CID 130522631

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-4-(piperidin-2-ylmethyl)-1,4-thiazepane?
The IUPAC name of 7,7-dimethyl-4-(piperidin-2-ylmethyl)-1,4-thiazepane (CID 107455308) is 7,7-dimethyl-4-(piperidin-2-ylmethyl)-1,4-thiazepane.
What is the SMILES notation for 7,7-dimethyl-4-(piperidin-2-ylmethyl)-1,4-thiazepane?
The canonical SMILES for 7,7-dimethyl-4-(piperidin-2-ylmethyl)-1,4-thiazepane is CC1(C)CCN(CC2CCCCN2)CCS1.
What is the InChIKey of 7,7-dimethyl-4-(piperidin-2-ylmethyl)-1,4-thiazepane?
The InChIKey is FYHIAGKBYXBMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2S/c1-13(2)6-8-15(9-10-16-13)11-12-5-3-4-7-14-12/h12,14H,3-11H2,1-2H3.
What are the key properties of 7,7-dimethyl-4-(piperidin-2-ylmethyl)-1,4-thiazepane?
7,7-dimethyl-4-(piperidin-2-ylmethyl)-1,4-thiazepane has a molecular weight of 242.43 g/mol, XLogP of 2.35, 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-(piperidin-2-ylmethyl)-1,4-thiazepane is sourced from PubChem (CID 107455308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).