N-butyl-4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-amine

C16H22N2O2S — CID 52794394

IUPACN-butyl-4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-amine
SMILESCCCCNc1nc(-c2ccc(OC)c(OC)c2)c(C)s1
InChIInChI=1S/C16H22N2O2S/c1-5-6-9-17-16-18-15(11(2)21-16)12-7-8-13(19-3)14(10-12)20-4/h7-8,10H,5-6,9H2,1-4H3,(H,17,18)
InChIKeyVDIKVLSYYINVCB-UHFFFAOYSA-N
MW306.43 g/mol
LogP4.35
Rot. Bonds7

About N-butyl-4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-amine

N-butyl-4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-amine (PubChem CID 52794394) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is N-butyl-4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-butyl-4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-amine
PubChem CID52794394
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC NameN-butyl-4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-amine
SMILESCCCCNc1nc(-c2ccc(OC)c(OC)c2)c(C)s1
InChIInChI=1S/C16H22N2O2S/c1-5-6-9-17-16-18-15(11(2)21-16)12-7-8-13(19-3)14(10-12)20-4/h7-8,10H,5-6,9H2,1-4H3,(H,17,18)
InChIKeyVDIKVLSYYINVCB-UHFFFAOYSA-N
XLogP4.35
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]pentanamide
CID 48998332
4-(3,4-dimethoxyphenyl)-5-methyl-N-(2-pyridin-2-ylethyl)-1,3-thiazol-2-amine
CID 52882687
N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]butane-1-sulfonamide
CID 108782409
2-[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-N-methylethanamine
CID 82103000
2-[[[4-(3,4-dimethoxyphenyl)-5-propyl-1,3-thiazol-2-yl]amino]methyl]phenol
CID 4275057
N-[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-methoxybenzamide
CID 1347169
N-[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2,3-difluorobenzamide
CID 75466790
4-(3,4-difluorophenyl)-N-(2-methoxyethyl)-5-methyl-1,3-thiazol-2-amine
CID 2511053
O-[2-[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]ethyl]hydroxylamine
CID 39403548
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]butanamide
CID 108810237
N-[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2,4-difluorobenzamide
CID 48998312
4-(3,4-dimethoxyphenyl)-5-methyl-2-(2-phenylethyl)-1,3-thiazole
CID 52794423

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-butyl-4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-amine (CID 52794394) is N-butyl-4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-butyl-4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-butyl-4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-amine is CCCCNc1nc(-c2ccc(OC)c(OC)c2)c(C)s1.
What is the InChIKey of N-butyl-4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-amine?
The InChIKey is VDIKVLSYYINVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-5-6-9-17-16-18-15(11(2)21-16)12-7-8-13(19-3)14(10-12)20-4/h7-8,10H,5-6,9H2,1-4H3,(H,17,18).
What are the key properties of N-butyl-4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-amine?
N-butyl-4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-amine has a molecular weight of 306.43 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 52794394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).