2-[[[4-(3,4-dimethoxyphenyl)-5-propyl-1,3-thiazol-2-yl]amino]methyl]phenol

C21H24N2O3S — CID 4275057

IUPAC2-[[[4-(3,4-dimethoxyphenyl)-5-propyl-1,3-thiazol-2-yl]amino]methyl]phenol
SMILESCCCc1sc(NCc2ccccc2O)nc1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H24N2O3S/c1-4-7-19-20(14-10-11-17(25-2)18(12-14)26-3)23-21(27-19)22-13-15-8-5-6-9-16(15)24/h5-6,8-12,24H,4,7,13H2,1-3H3,(H,22,23)
InChIKeyXVSIXJLQRZHTFI-UHFFFAOYSA-N
MW384.50 g/mol
LogP5.10
Rot. Bonds8

About 2-[[[4-(3,4-dimethoxyphenyl)-5-propyl-1,3-thiazol-2-yl]amino]methyl]phenol

2-[[[4-(3,4-dimethoxyphenyl)-5-propyl-1,3-thiazol-2-yl]amino]methyl]phenol (PubChem CID 4275057) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 2-[[[4-(3,4-dimethoxyphenyl)-5-propyl-1,3-thiazol-2-yl]amino]methyl]phenol.

Molecular Properties

Compound Name2-[[[4-(3,4-dimethoxyphenyl)-5-propyl-1,3-thiazol-2-yl]amino]methyl]phenol
PubChem CID4275057
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name2-[[[4-(3,4-dimethoxyphenyl)-5-propyl-1,3-thiazol-2-yl]amino]methyl]phenol
SMILESCCCc1sc(NCc2ccccc2O)nc1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H24N2O3S/c1-4-7-19-20(14-10-11-17(25-2)18(12-14)26-3)23-21(27-19)22-13-15-8-5-6-9-16(15)24/h5-6,8-12,24H,4,7,13H2,1-3H3,(H,22,23)
InChIKeyXVSIXJLQRZHTFI-UHFFFAOYSA-N
XLogP5.10
TPSA63.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.50
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-butyl-4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-amine
CID 52794394
N-(2-methoxyphenyl)-4-phenyl-5-propyl-1,3-thiazol-2-amine
CID 672840
4-(3,4-dimethoxyphenyl)-5-methyl-N-(2-pyridin-2-ylethyl)-1,3-thiazol-2-amine
CID 52882687
2-[4-(3,4-dimethoxyphenyl)-2-(2-ethoxyanilino)-1,3-thiazol-5-yl]acetate
CID 7327070
2-[2-(3,5-dichloroanilino)-4-(3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]acetic acid
CID 56695440
N-[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]pentanamide
CID 48998332
[2-amino-4-(3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]methanol
CID 82133850
N-[4-(4-methoxyphenyl)-5-propyl-1,3-thiazol-2-yl]benzenesulfonamide
CID 163248367
N-[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-methoxybenzamide
CID 1347169
methyl 4-[(4-phenyl-5-propyl-1,3-thiazol-2-yl)amino]benzoate
CID 1111717
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2-methoxyphenyl)acetamide
CID 42994615
2-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]phenol
CID 103911742

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(3,4-dimethoxyphenyl)-5-propyl-1,3-thiazol-2-yl]amino]methyl]phenol?
The IUPAC name of 2-[[[4-(3,4-dimethoxyphenyl)-5-propyl-1,3-thiazol-2-yl]amino]methyl]phenol (CID 4275057) is 2-[[[4-(3,4-dimethoxyphenyl)-5-propyl-1,3-thiazol-2-yl]amino]methyl]phenol.
What is the SMILES notation for 2-[[[4-(3,4-dimethoxyphenyl)-5-propyl-1,3-thiazol-2-yl]amino]methyl]phenol?
The canonical SMILES for 2-[[[4-(3,4-dimethoxyphenyl)-5-propyl-1,3-thiazol-2-yl]amino]methyl]phenol is CCCc1sc(NCc2ccccc2O)nc1-c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[[[4-(3,4-dimethoxyphenyl)-5-propyl-1,3-thiazol-2-yl]amino]methyl]phenol?
The InChIKey is XVSIXJLQRZHTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-4-7-19-20(14-10-11-17(25-2)18(12-14)26-3)23-21(27-19)22-13-15-8-5-6-9-16(15)24/h5-6,8-12,24H,4,7,13H2,1-3H3,(H,22,23).
What are the key properties of 2-[[[4-(3,4-dimethoxyphenyl)-5-propyl-1,3-thiazol-2-yl]amino]methyl]phenol?
2-[[[4-(3,4-dimethoxyphenyl)-5-propyl-1,3-thiazol-2-yl]amino]methyl]phenol has a molecular weight of 384.50 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(3,4-dimethoxyphenyl)-5-propyl-1,3-thiazol-2-yl]amino]methyl]phenol is sourced from PubChem (CID 4275057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).