N-[[2-(4-methylazepan-1-yl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine

C17H31N3S — CID 63627201

IUPACN-[[2-(4-methylazepan-1-yl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(N2CCCC(C)CC2)nc1CCC
InChIInChI=1S/C17H31N3S/c1-4-7-15-16(13-18-10-5-2)21-17(19-15)20-11-6-8-14(3)9-12-20/h14,18H,4-13H2,1-3H3
InChIKeyPAMRPEQTVCPBTM-UHFFFAOYSA-N
MW309.52 g/mol
LogP4.22
Rot. Bonds7

About N-[[2-(4-methylazepan-1-yl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine

N-[[2-(4-methylazepan-1-yl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 63627201) has the molecular formula C17H31N3S and a molecular weight of 309.52 g/mol. Its IUPAC name is N-[[2-(4-methylazepan-1-yl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(4-methylazepan-1-yl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID63627201
Molecular FormulaC17H31N3S
Molecular Weight309.52 g/mol
Exact Mass309.22
IUPAC NameN-[[2-(4-methylazepan-1-yl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(N2CCCC(C)CC2)nc1CCC
InChIInChI=1S/C17H31N3S/c1-4-7-15-16(13-18-10-5-2)21-17(19-15)20-11-6-8-14(3)9-12-20/h14,18H,4-13H2,1-3H3
InChIKeyPAMRPEQTVCPBTM-UHFFFAOYSA-N
XLogP4.22
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.52
LogP ≤ 54.22
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-(4-methylazepan-1-yl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(4-methylazepan-1-yl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 63627201) is N-[[2-(4-methylazepan-1-yl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(4-methylazepan-1-yl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(4-methylazepan-1-yl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNCc1sc(N2CCCC(C)CC2)nc1CCC.
What is the InChIKey of N-[[2-(4-methylazepan-1-yl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is PAMRPEQTVCPBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3S/c1-4-7-15-16(13-18-10-5-2)21-17(19-15)20-11-6-8-14(3)9-12-20/h14,18H,4-13H2,1-3H3.
What are the key properties of N-[[2-(4-methylazepan-1-yl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[[2-(4-methylazepan-1-yl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 309.52 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-methylazepan-1-yl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 63627201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).