N-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine

C17H30N2OS — CID 114534570

IUPACN-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine
SMILESCCCNCC1(Cc2nc(C(C)(C)C)cs2)CCOC1C
InChIInChI=1S/C17H30N2OS/c1-6-8-18-12-17(7-9-20-13(17)2)10-15-19-14(11-21-15)16(3,4)5/h11,13,18H,6-10,12H2,1-5H3
InChIKeyZOZJCIDWQCSVFA-UHFFFAOYSA-N
MW310.51 g/mol
LogP3.78
Rot. Bonds6

About N-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine

N-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine (PubChem CID 114534570) has the molecular formula C17H30N2OS and a molecular weight of 310.51 g/mol. Its IUPAC name is N-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine
PubChem CID114534570
Molecular FormulaC17H30N2OS
Molecular Weight310.51 g/mol
Exact Mass310.21
IUPAC NameN-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine
SMILESCCCNCC1(Cc2nc(C(C)(C)C)cs2)CCOC1C
InChIInChI=1S/C17H30N2OS/c1-6-8-18-12-17(7-9-20-13(17)2)10-15-19-14(11-21-15)16(3,4)5/h11,13,18H,6-10,12H2,1-5H3
InChIKeyZOZJCIDWQCSVFA-UHFFFAOYSA-N
XLogP3.78
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 53.78
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-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine (CID 114534570) is N-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine is CCCNCC1(Cc2nc(C(C)(C)C)cs2)CCOC1C.
What is the InChIKey of N-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine?
The InChIKey is ZOZJCIDWQCSVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2OS/c1-6-8-18-12-17(7-9-20-13(17)2)10-15-19-14(11-21-15)16(3,4)5/h11,13,18H,6-10,12H2,1-5H3.
What are the key properties of N-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine?
N-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine has a molecular weight of 310.51 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 114534570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).