N-[[6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methyl-3-pyridinyl]methyl]propan-1-amine

C17H29N3S — CID 107459634

IUPACN-[[6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methyl-3-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(N2CCSC(C)(C)CC2)nc1C
InChIInChI=1S/C17H29N3S/c1-5-9-18-13-15-6-7-16(19-14(15)2)20-10-8-17(3,4)21-12-11-20/h6-7,18H,5,8-13H2,1-4H3
InChIKeyBRTAIMMKOBZKLS-UHFFFAOYSA-N
MW307.51 g/mol
LogP3.61
Rot. Bonds5

About N-[[6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methyl-3-pyridinyl]methyl]propan-1-amine

N-[[6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methyl-3-pyridinyl]methyl]propan-1-amine (PubChem CID 107459634) has the molecular formula C17H29N3S and a molecular weight of 307.51 g/mol. Its IUPAC name is N-[[6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methyl-3-pyridinyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methyl-3-pyridinyl]methyl]propan-1-amine
PubChem CID107459634
Molecular FormulaC17H29N3S
Molecular Weight307.51 g/mol
Exact Mass307.21
IUPAC NameN-[[6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methyl-3-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(N2CCSC(C)(C)CC2)nc1C
InChIInChI=1S/C17H29N3S/c1-5-9-18-13-15-6-7-16(19-14(15)2)20-10-8-17(3,4)21-12-11-20/h6-7,18H,5,8-13H2,1-4H3
InChIKeyBRTAIMMKOBZKLS-UHFFFAOYSA-N
XLogP3.61
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.51
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methyl-3-pyridinyl]methyl]propan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methyl]propan-1-amine
CID 107459559
N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrazin-2-yl]methyl]propan-1-amine
CID 107459587
N-[[6-(3,6-dihydro-2H-pyridin-1-yl)-2-methyl-3-pyridinyl]methyl]propan-1-amine
CID 114412480
N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 107459872
N-[[6-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridazin-3-yl]methyl]ethanamine
CID 107459537
N-[[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]methyl]propan-1-amine
CID 107456153
N-[[5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylfuran-3-yl]methyl]propan-1-amine
CID 107456286
N-[1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]ethyl]propan-1-amine
CID 107459734
N-[[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-2-yl]methyl]propan-1-amine
CID 107456302
N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluoro-4-pyridinyl]methyl]ethanamine
CID 107459593
N-[[4-(4,4-dimethylpiperidin-1-yl)-2-methylphenyl]methyl]propan-1-amine
CID 62930040
N-methyl-1-[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methanamine
CID 79884994

Frequently Asked Questions

What is the IUPAC name of N-[[6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methyl-3-pyridinyl]methyl]propan-1-amine?
The IUPAC name of N-[[6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methyl-3-pyridinyl]methyl]propan-1-amine (CID 107459634) is N-[[6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methyl-3-pyridinyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methyl-3-pyridinyl]methyl]propan-1-amine?
The canonical SMILES for N-[[6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methyl-3-pyridinyl]methyl]propan-1-amine is CCCNCc1ccc(N2CCSC(C)(C)CC2)nc1C.
What is the InChIKey of N-[[6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methyl-3-pyridinyl]methyl]propan-1-amine?
The InChIKey is BRTAIMMKOBZKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3S/c1-5-9-18-13-15-6-7-16(19-14(15)2)20-10-8-17(3,4)21-12-11-20/h6-7,18H,5,8-13H2,1-4H3.
What are the key properties of N-[[6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methyl-3-pyridinyl]methyl]propan-1-amine?
N-[[6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methyl-3-pyridinyl]methyl]propan-1-amine has a molecular weight of 307.51 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methyl-3-pyridinyl]methyl]propan-1-amine is sourced from PubChem (CID 107459634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).