2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(6-methyl-3-pyridinyl)ethanamine

C15H25N3S — CID 107454005

IUPAC2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(6-methyl-3-pyridinyl)ethanamine
SMILESCc1ccc(C(CN)N2CCSC(C)(C)CC2)cn1
InChIInChI=1S/C15H25N3S/c1-12-4-5-13(11-17-12)14(10-16)18-7-6-15(2,3)19-9-8-18/h4-5,11,14H,6-10,16H2,1-3H3
InChIKeyRZHRUFTVYSHQSN-UHFFFAOYSA-N
MW279.45 g/mol
LogP2.61
Rot. Bonds3

About 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(6-methyl-3-pyridinyl)ethanamine

2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(6-methyl-3-pyridinyl)ethanamine (PubChem CID 107454005) has the molecular formula C15H25N3S and a molecular weight of 279.45 g/mol. Its IUPAC name is 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(6-methyl-3-pyridinyl)ethanamine.

Molecular Properties

Compound Name2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(6-methyl-3-pyridinyl)ethanamine
PubChem CID107454005
Molecular FormulaC15H25N3S
Molecular Weight279.45 g/mol
Exact Mass279.18
IUPAC Name2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(6-methyl-3-pyridinyl)ethanamine
SMILESCc1ccc(C(CN)N2CCSC(C)(C)CC2)cn1
InChIInChI=1S/C15H25N3S/c1-12-4-5-13(11-17-12)14(10-16)18-7-6-15(2,3)19-9-8-18/h4-5,11,14H,6-10,16H2,1-3H3
InChIKeyRZHRUFTVYSHQSN-UHFFFAOYSA-N
XLogP2.61
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(4-propan-2-ylphenyl)ethanamine
CID 107454286
2-[4-(difluoromethyl)phenyl]-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
CID 107454319
2-(azocan-1-yl)-2-(6-methyl-3-pyridinyl)ethanamine
CID 113457077
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(3-fluoro-4-methylphenyl)ethanamine
CID 107453975
2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanamine
CID 104822203
2-(2,4-difluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
CID 107454108
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(3-methylimidazol-4-yl)ethanamine
CID 107453958
2-[4-(methoxymethyl)piperidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanamine
CID 104822316
2-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanamine
CID 104822217
2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanamine
CID 104822275
2-(4-chloro-2-fluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
CID 107454238
2-(3-bromothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
CID 107453920

Frequently Asked Questions

What is the IUPAC name of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(6-methyl-3-pyridinyl)ethanamine?
The IUPAC name of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(6-methyl-3-pyridinyl)ethanamine (CID 107454005) is 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(6-methyl-3-pyridinyl)ethanamine.
What is the SMILES notation for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(6-methyl-3-pyridinyl)ethanamine?
The canonical SMILES for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(6-methyl-3-pyridinyl)ethanamine is Cc1ccc(C(CN)N2CCSC(C)(C)CC2)cn1.
What is the InChIKey of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(6-methyl-3-pyridinyl)ethanamine?
The InChIKey is RZHRUFTVYSHQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3S/c1-12-4-5-13(11-17-12)14(10-16)18-7-6-15(2,3)19-9-8-18/h4-5,11,14H,6-10,16H2,1-3H3.
What are the key properties of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(6-methyl-3-pyridinyl)ethanamine?
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(6-methyl-3-pyridinyl)ethanamine has a molecular weight of 279.45 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(6-methyl-3-pyridinyl)ethanamine is sourced from PubChem (CID 107454005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).