3-[4-(2-methylpropyl)-5-(propylaminomethyl)-1,3-thiazol-2-yl]phenol

C17H24N2OS — CID 107921941

IUPAC3-[4-(2-methylpropyl)-5-(propylaminomethyl)-1,3-thiazol-2-yl]phenol
SMILESCCCNCc1sc(-c2cccc(O)c2)nc1CC(C)C
InChIInChI=1S/C17H24N2OS/c1-4-8-18-11-16-15(9-12(2)3)19-17(21-16)13-6-5-7-14(20)10-13/h5-7,10,12,18,20H,4,8-9,11H2,1-3H3
InChIKeyIKGDFWSMGXYDFY-UHFFFAOYSA-N
MW304.46 g/mol
LogP4.21
Rot. Bonds7

About 3-[4-(2-methylpropyl)-5-(propylaminomethyl)-1,3-thiazol-2-yl]phenol

3-[4-(2-methylpropyl)-5-(propylaminomethyl)-1,3-thiazol-2-yl]phenol (PubChem CID 107921941) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is 3-[4-(2-methylpropyl)-5-(propylaminomethyl)-1,3-thiazol-2-yl]phenol.

Molecular Properties

Compound Name3-[4-(2-methylpropyl)-5-(propylaminomethyl)-1,3-thiazol-2-yl]phenol
PubChem CID107921941
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name3-[4-(2-methylpropyl)-5-(propylaminomethyl)-1,3-thiazol-2-yl]phenol
SMILESCCCNCc1sc(-c2cccc(O)c2)nc1CC(C)C
InChIInChI=1S/C17H24N2OS/c1-4-8-18-11-16-15(9-12(2)3)19-17(21-16)13-6-5-7-14(20)10-13/h5-7,10,12,18,20H,4,8-9,11H2,1-3H3
InChIKeyIKGDFWSMGXYDFY-UHFFFAOYSA-N
XLogP4.21
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-propyl-5-(propylaminomethyl)-1,3-thiazol-2-yl]phenol
CID 107921876
N-[[2-(4-methylphenyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114368957
N-[[2-(3-bromophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114365306
3-(5-ethyl-4-propyl-1,3-thiazol-2-yl)phenol
CID 28942305
N-[[2-(methoxymethyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114368906
N-[[4-(2-methylpropyl)-2-(thiophen-2-ylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114368931
N-[[2-butan-2-yl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114368874
N-[[2-(3-bromo-5-fluorophenyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 114368711
N-[[2-(4-ethylphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82435037
N-[[2-(3,5-dichlorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 107918079
N-[[2-(3-bromo-4-fluorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114366443
N-[[2-(2,4-difluorophenyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 114368646

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylpropyl)-5-(propylaminomethyl)-1,3-thiazol-2-yl]phenol?
The IUPAC name of 3-[4-(2-methylpropyl)-5-(propylaminomethyl)-1,3-thiazol-2-yl]phenol (CID 107921941) is 3-[4-(2-methylpropyl)-5-(propylaminomethyl)-1,3-thiazol-2-yl]phenol.
What is the SMILES notation for 3-[4-(2-methylpropyl)-5-(propylaminomethyl)-1,3-thiazol-2-yl]phenol?
The canonical SMILES for 3-[4-(2-methylpropyl)-5-(propylaminomethyl)-1,3-thiazol-2-yl]phenol is CCCNCc1sc(-c2cccc(O)c2)nc1CC(C)C.
What is the InChIKey of 3-[4-(2-methylpropyl)-5-(propylaminomethyl)-1,3-thiazol-2-yl]phenol?
The InChIKey is IKGDFWSMGXYDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-4-8-18-11-16-15(9-12(2)3)19-17(21-16)13-6-5-7-14(20)10-13/h5-7,10,12,18,20H,4,8-9,11H2,1-3H3.
What are the key properties of 3-[4-(2-methylpropyl)-5-(propylaminomethyl)-1,3-thiazol-2-yl]phenol?
3-[4-(2-methylpropyl)-5-(propylaminomethyl)-1,3-thiazol-2-yl]phenol has a molecular weight of 304.46 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpropyl)-5-(propylaminomethyl)-1,3-thiazol-2-yl]phenol is sourced from PubChem (CID 107921941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).