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

C16H32N2S — CID 107456138

IUPAC7,7-dimethyl-4-[(3-propylpiperidin-3-yl)methyl]-1,4-thiazepane
SMILESCCCC1(CN2CCSC(C)(C)CC2)CCCNC1
InChIInChI=1S/C16H32N2S/c1-4-6-16(7-5-9-17-13-16)14-18-10-8-15(2,3)19-12-11-18/h17H,4-14H2,1-3H3
InChIKeyOPGJILBGCQJJJC-UHFFFAOYSA-N
MW284.51 g/mol
LogP3.37
Rot. Bonds4

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

7,7-dimethyl-4-[(3-propylpiperidin-3-yl)methyl]-1,4-thiazepane (PubChem CID 107456138) has the molecular formula C16H32N2S and a molecular weight of 284.51 g/mol. Its IUPAC name is 7,7-dimethyl-4-[(3-propylpiperidin-3-yl)methyl]-1,4-thiazepane.

Molecular Properties

Compound Name7,7-dimethyl-4-[(3-propylpiperidin-3-yl)methyl]-1,4-thiazepane
PubChem CID107456138
Molecular FormulaC16H32N2S
Molecular Weight284.51 g/mol
Exact Mass284.23
IUPAC Name7,7-dimethyl-4-[(3-propylpiperidin-3-yl)methyl]-1,4-thiazepane
SMILESCCCC1(CN2CCSC(C)(C)CC2)CCCNC1
InChIInChI=1S/C16H32N2S/c1-4-6-16(7-5-9-17-13-16)14-18-10-8-15(2,3)19-12-11-18/h17H,4-14H2,1-3H3
InChIKeyOPGJILBGCQJJJC-UHFFFAOYSA-N
XLogP3.37
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

4-ethyl-4-methyl-1-[(3-propylpiperidin-3-yl)methyl]piperidine
CID 63161703
7,7-dimethyl-4-[(3-methylpiperidin-3-yl)methyl]-1,4-thiazepane
CID 107456174
[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cycloheptyl]methanamine
CID 107456185
4-methyl-1-[(3-propylpiperidin-3-yl)methyl]azepane
CID 55247480
N-[[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cyclohexyl]methyl]ethanamine
CID 107459430
4-ethyl-1-[(3-ethylpiperidin-3-yl)methyl]-4-methylpiperidine
CID 63161620
4-[[1-(bromomethyl)cyclopropyl]methyl]-7,7-dimethyl-1,4-thiazepane
CID 107458344
1-[(3-ethylpiperidin-3-yl)methyl]azocane
CID 55166633
2-methyl-4-[(3-propylpiperidin-3-yl)methyl]morpholine
CID 63133327
1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cyclohexan-1-ol
CID 107271986
N,N,4-trimethyl-1-[(3-propylpiperidin-3-yl)methyl]pyrrolidin-3-amine
CID 81464515
1-cyclopentyl-4-[(3-propylpyrrolidin-3-yl)methyl]piperazine
CID 63142665

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-4-[(3-propylpiperidin-3-yl)methyl]-1,4-thiazepane?
The IUPAC name of 7,7-dimethyl-4-[(3-propylpiperidin-3-yl)methyl]-1,4-thiazepane (CID 107456138) is 7,7-dimethyl-4-[(3-propylpiperidin-3-yl)methyl]-1,4-thiazepane.
What is the SMILES notation for 7,7-dimethyl-4-[(3-propylpiperidin-3-yl)methyl]-1,4-thiazepane?
The canonical SMILES for 7,7-dimethyl-4-[(3-propylpiperidin-3-yl)methyl]-1,4-thiazepane is CCCC1(CN2CCSC(C)(C)CC2)CCCNC1.
What is the InChIKey of 7,7-dimethyl-4-[(3-propylpiperidin-3-yl)methyl]-1,4-thiazepane?
The InChIKey is OPGJILBGCQJJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2S/c1-4-6-16(7-5-9-17-13-16)14-18-10-8-15(2,3)19-12-11-18/h17H,4-14H2,1-3H3.
What are the key properties of 7,7-dimethyl-4-[(3-propylpiperidin-3-yl)methyl]-1,4-thiazepane?
7,7-dimethyl-4-[(3-propylpiperidin-3-yl)methyl]-1,4-thiazepane has a molecular weight of 284.51 g/mol, XLogP of 3.37, 4 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-propylpiperidin-3-yl)methyl]-1,4-thiazepane is sourced from PubChem (CID 107456138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).