2-methyl-N-[[5-(1,4-thiazepan-4-ylmethyl)furan-2-yl]methyl]propan-2-amine

C15H26N2OS — CID 62411694

IUPAC2-methyl-N-[[5-(1,4-thiazepan-4-ylmethyl)furan-2-yl]methyl]propan-2-amine
SMILESCC(C)(C)NCc1ccc(CN2CCCSCC2)o1
InChIInChI=1S/C15H26N2OS/c1-15(2,3)16-11-13-5-6-14(18-13)12-17-7-4-9-19-10-8-17/h5-6,16H,4,7-12H2,1-3H3
InChIKeyBXZWCWKRAWDWNQ-UHFFFAOYSA-N
MW282.45 g/mol
LogP3.11
Rot. Bonds4

About 2-methyl-N-[[5-(1,4-thiazepan-4-ylmethyl)furan-2-yl]methyl]propan-2-amine

2-methyl-N-[[5-(1,4-thiazepan-4-ylmethyl)furan-2-yl]methyl]propan-2-amine (PubChem CID 62411694) has the molecular formula C15H26N2OS and a molecular weight of 282.45 g/mol. Its IUPAC name is 2-methyl-N-[[5-(1,4-thiazepan-4-ylmethyl)furan-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[[5-(1,4-thiazepan-4-ylmethyl)furan-2-yl]methyl]propan-2-amine
PubChem CID62411694
Molecular FormulaC15H26N2OS
Molecular Weight282.45 g/mol
Exact Mass282.18
IUPAC Name2-methyl-N-[[5-(1,4-thiazepan-4-ylmethyl)furan-2-yl]methyl]propan-2-amine
SMILESCC(C)(C)NCc1ccc(CN2CCCSCC2)o1
InChIInChI=1S/C15H26N2OS/c1-15(2,3)16-11-13-5-6-14(18-13)12-17-7-4-9-19-10-8-17/h5-6,16H,4,7-12H2,1-3H3
InChIKeyBXZWCWKRAWDWNQ-UHFFFAOYSA-N
XLogP3.11
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.45
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[5-(1,4-thiazepan-4-ylmethyl)furan-2-yl]methyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[[5-(1,4-thiazepan-4-ylmethyl)furan-2-yl]methyl]propan-2-amine (CID 62411694) is 2-methyl-N-[[5-(1,4-thiazepan-4-ylmethyl)furan-2-yl]methyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[[5-(1,4-thiazepan-4-ylmethyl)furan-2-yl]methyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[[5-(1,4-thiazepan-4-ylmethyl)furan-2-yl]methyl]propan-2-amine is CC(C)(C)NCc1ccc(CN2CCCSCC2)o1.
What is the InChIKey of 2-methyl-N-[[5-(1,4-thiazepan-4-ylmethyl)furan-2-yl]methyl]propan-2-amine?
The InChIKey is BXZWCWKRAWDWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2OS/c1-15(2,3)16-11-13-5-6-14(18-13)12-17-7-4-9-19-10-8-17/h5-6,16H,4,7-12H2,1-3H3.
What are the key properties of 2-methyl-N-[[5-(1,4-thiazepan-4-ylmethyl)furan-2-yl]methyl]propan-2-amine?
2-methyl-N-[[5-(1,4-thiazepan-4-ylmethyl)furan-2-yl]methyl]propan-2-amine has a molecular weight of 282.45 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[5-(1,4-thiazepan-4-ylmethyl)furan-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 62411694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).