1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(5-methylthiophen-2-yl)propan-2-amine

C15H26N2S2 — CID 107453388

IUPAC1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(5-methylthiophen-2-yl)propan-2-amine
SMILESCc1ccc(C(C(C)N)N2CCSC(C)(C)CC2)s1
InChIInChI=1S/C15H26N2S2/c1-11-5-6-13(19-11)14(12(2)16)17-8-7-15(3,4)18-10-9-17/h5-6,12,14H,7-10,16H2,1-4H3
InChIKeyXNYYPSYYPIJYPO-UHFFFAOYSA-N
MW298.52 g/mol
LogP3.66
Rot. Bonds3

About 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(5-methylthiophen-2-yl)propan-2-amine

1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(5-methylthiophen-2-yl)propan-2-amine (PubChem CID 107453388) has the molecular formula C15H26N2S2 and a molecular weight of 298.52 g/mol. Its IUPAC name is 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(5-methylthiophen-2-yl)propan-2-amine.

Molecular Properties

Compound Name1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(5-methylthiophen-2-yl)propan-2-amine
PubChem CID107453388
Molecular FormulaC15H26N2S2
Molecular Weight298.52 g/mol
Exact Mass298.15
IUPAC Name1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(5-methylthiophen-2-yl)propan-2-amine
SMILESCc1ccc(C(C(C)N)N2CCSC(C)(C)CC2)s1
InChIInChI=1S/C15H26N2S2/c1-11-5-6-13(19-11)14(12(2)16)17-8-7-15(3,4)18-10-9-17/h5-6,12,14H,7-10,16H2,1-4H3
InChIKeyXNYYPSYYPIJYPO-UHFFFAOYSA-N
XLogP3.66
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.52
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-(4-methylpiperazin-1-yl)-1-(thiophen-2-yl)propan-2-yl)methanesulfonamide
CID 3236587
N'-[3-(thiophen-2-ylmethylamino)propyl]octane-1,8-diamine
CID 76324403
2-Pyrrolidin-1-yl-2-thiophen-2-yl-ethylamine
CID 3733262
2-Thiophen-2-yl-piperazine
CID 2771726
2-(4-Methylpiperidin-1-yl)-2-(thiophen-2-yl)ethan-1-amine
CID 4352910
N,N-Dimethyl-N'-[(3-methyl-2-thienyl)methyl]-1,2-ethanediamine
CID 4720499
2-(Azepan-1-yl)-2-(thiophen-2-yl)ethan-1-amine
CID 16461932
N,N-Dimethyl-N'-(thien-2-ylmethyl)ethane-1,2-diamine
CID 3154216
2-(4-Methylpiperazin-1-yl)-2-(thiophen-2-yl)ethan-1-amine
CID 3261684
(2-Amino-2-(thiophen-2-yl)ethyl)dimethylamine
CID 16228092
2-Thiophen-2-yl-1,4,7,10-tetrazacyclododecane
CID 44453742
N'-(thiophen-2-ylmethyl)dodecane-1,12-diamine
CID 76313526

Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(5-methylthiophen-2-yl)propan-2-amine?
The IUPAC name of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(5-methylthiophen-2-yl)propan-2-amine (CID 107453388) is 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(5-methylthiophen-2-yl)propan-2-amine.
What is the SMILES notation for 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(5-methylthiophen-2-yl)propan-2-amine?
The canonical SMILES for 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(5-methylthiophen-2-yl)propan-2-amine is Cc1ccc(C(C(C)N)N2CCSC(C)(C)CC2)s1.
What is the InChIKey of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(5-methylthiophen-2-yl)propan-2-amine?
The InChIKey is XNYYPSYYPIJYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2S2/c1-11-5-6-13(19-11)14(12(2)16)17-8-7-15(3,4)18-10-9-17/h5-6,12,14H,7-10,16H2,1-4H3.
What are the key properties of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(5-methylthiophen-2-yl)propan-2-amine?
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(5-methylthiophen-2-yl)propan-2-amine has a molecular weight of 298.52 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(5-methylthiophen-2-yl)propan-2-amine is sourced from PubChem (CID 107453388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).