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

C16H28N2OS — CID 107456153

IUPACN-[[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ccoc1CN1CCSC(C)(C)CC1
InChIInChI=1S/C16H28N2OS/c1-4-7-17-12-14-5-10-19-15(14)13-18-8-6-16(2,3)20-11-9-18/h5,10,17H,4,6-9,11-13H2,1-3H3
InChIKeyPKPUZYXTFTUNER-UHFFFAOYSA-N
MW296.48 g/mol
LogP3.50
Rot. Bonds6

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

N-[[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]methyl]propan-1-amine (PubChem CID 107456153) has the molecular formula C16H28N2OS and a molecular weight of 296.48 g/mol. Its IUPAC name is N-[[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]methyl]propan-1-amine
PubChem CID107456153
Molecular FormulaC16H28N2OS
Molecular Weight296.48 g/mol
Exact Mass296.19
IUPAC NameN-[[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ccoc1CN1CCSC(C)(C)CC1
InChIInChI=1S/C16H28N2OS/c1-4-7-17-12-14-5-10-19-15(14)13-18-8-6-16(2,3)20-11-9-18/h5,10,17H,4,6-9,11-13H2,1-3H3
InChIKeyPKPUZYXTFTUNER-UHFFFAOYSA-N
XLogP3.50
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

N-[[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-2-yl]methyl]propan-1-amine
CID 107456302
1-[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]-N-methylmethanamine
CID 107456326
N-[[2-(morpholin-4-ylmethyl)furan-3-yl]methyl]propan-1-amine
CID 62439019
N-[[5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylfuran-3-yl]methyl]propan-1-amine
CID 107456286
N-[[2-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]furan-3-yl]methyl]propan-1-amine
CID 102745997
N-[[2-[(4-methylpiperidin-1-yl)methyl]furan-3-yl]methyl]propan-1-amine
CID 62439899
N-[[5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]methyl]propan-1-amine
CID 107456266
N-[[3-(piperidin-1-ylmethyl)furan-2-yl]methyl]propan-1-amine
CID 62424704
N-[[2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]furan-3-yl]methyl]propan-1-amine
CID 114460894
N-[[6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methyl-3-pyridinyl]methyl]propan-1-amine
CID 107459634
N-[[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methyl]propan-1-amine
CID 107459559
N-[[2-(azocan-1-ylmethyl)furan-3-yl]methyl]-2-methylpropan-1-amine
CID 62417686

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]methyl]propan-1-amine (CID 107456153) is N-[[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]methyl]propan-1-amine is CCCNCc1ccoc1CN1CCSC(C)(C)CC1.
What is the InChIKey of N-[[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]methyl]propan-1-amine?
The InChIKey is PKPUZYXTFTUNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2OS/c1-4-7-17-12-14-5-10-19-15(14)13-18-8-6-16(2,3)20-11-9-18/h5,10,17H,4,6-9,11-13H2,1-3H3.
What are the key properties of N-[[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]methyl]propan-1-amine?
N-[[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]methyl]propan-1-amine has a molecular weight of 296.48 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 107456153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).