N-[[2-methyl-3-(1,3-thiazol-5-ylmethyl)oxolan-3-yl]methyl]propan-1-amine

C13H22N2OS — CID 114534558

IUPACN-[[2-methyl-3-(1,3-thiazol-5-ylmethyl)oxolan-3-yl]methyl]propan-1-amine
SMILESCCCNCC1(Cc2cncs2)CCOC1C
InChIInChI=1S/C13H22N2OS/c1-3-5-14-9-13(4-6-16-11(13)2)7-12-8-15-10-17-12/h8,10-11,14H,3-7,9H2,1-2H3
InChIKeyQNZUNMSRZAGMJV-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.48
Rot. Bonds6

About N-[[2-methyl-3-(1,3-thiazol-5-ylmethyl)oxolan-3-yl]methyl]propan-1-amine

N-[[2-methyl-3-(1,3-thiazol-5-ylmethyl)oxolan-3-yl]methyl]propan-1-amine (PubChem CID 114534558) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is N-[[2-methyl-3-(1,3-thiazol-5-ylmethyl)oxolan-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-methyl-3-(1,3-thiazol-5-ylmethyl)oxolan-3-yl]methyl]propan-1-amine
PubChem CID114534558
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC NameN-[[2-methyl-3-(1,3-thiazol-5-ylmethyl)oxolan-3-yl]methyl]propan-1-amine
SMILESCCCNCC1(Cc2cncs2)CCOC1C
InChIInChI=1S/C13H22N2OS/c1-3-5-14-9-13(4-6-16-11(13)2)7-12-8-15-10-17-12/h8,10-11,14H,3-7,9H2,1-2H3
InChIKeyQNZUNMSRZAGMJV-UHFFFAOYSA-N
XLogP2.48
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-methyl-3-(1,3-thiazol-5-ylmethyl)oxolan-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-methyl-3-(1,3-thiazol-5-ylmethyl)oxolan-3-yl]methyl]propan-1-amine (CID 114534558) is N-[[2-methyl-3-(1,3-thiazol-5-ylmethyl)oxolan-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-methyl-3-(1,3-thiazol-5-ylmethyl)oxolan-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-methyl-3-(1,3-thiazol-5-ylmethyl)oxolan-3-yl]methyl]propan-1-amine is CCCNCC1(Cc2cncs2)CCOC1C.
What is the InChIKey of N-[[2-methyl-3-(1,3-thiazol-5-ylmethyl)oxolan-3-yl]methyl]propan-1-amine?
The InChIKey is QNZUNMSRZAGMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-3-5-14-9-13(4-6-16-11(13)2)7-12-8-15-10-17-12/h8,10-11,14H,3-7,9H2,1-2H3.
What are the key properties of N-[[2-methyl-3-(1,3-thiazol-5-ylmethyl)oxolan-3-yl]methyl]propan-1-amine?
N-[[2-methyl-3-(1,3-thiazol-5-ylmethyl)oxolan-3-yl]methyl]propan-1-amine has a molecular weight of 254.40 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-methyl-3-(1,3-thiazol-5-ylmethyl)oxolan-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 114534558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).