N-(3-aminobutyl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide

C17H23N3O3S — CID 119498037

IUPACN-(3-aminobutyl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(-c2nc(C)c(C(=O)NCCC(C)N)s2)cc1OC
InChIInChI=1S/C17H23N3O3S/c1-10(18)7-8-19-16(21)15-11(2)20-17(24-15)12-5-6-13(22-3)14(9-12)23-4/h5-6,9-10H,7-8,18H2,1-4H3,(H,19,21)
InChIKeyMOMWLBPZZIXTRQ-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.60
Rot. Bonds7

About N-(3-aminobutyl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide

N-(3-aminobutyl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 119498037) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is N-(3-aminobutyl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-aminobutyl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID119498037
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC NameN-(3-aminobutyl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(-c2nc(C)c(C(=O)NCCC(C)N)s2)cc1OC
InChIInChI=1S/C17H23N3O3S/c1-10(18)7-8-19-16(21)15-11(2)20-17(24-15)12-5-6-13(22-3)14(9-12)23-4/h5-6,9-10H,7-8,18H2,1-4H3,(H,19,21)
InChIKeyMOMWLBPZZIXTRQ-UHFFFAOYSA-N
XLogP2.60
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]pentanoic acid
CID 119234990
2-(3,4-dimethoxyphenyl)-4-methyl-N-[2-(N-methylanilino)ethyl]-1,3-thiazole-5-carboxamide
CID 24655097
2-(3,4-dimethoxyphenyl)-4-methyl-N-[2-oxo-2-(propylamino)ethyl]-1,3-thiazole-5-carboxamide
CID 9092442
N-(1-amino-4-methylpentan-2-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119587642
3-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 119250022
2-(3,4-dimethoxyphenyl)-4-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-5-carboxamide
CID 56557715
2-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid
CID 75269417
2-(3,4-dimethoxyphenyl)-4-methyl-N-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide
CID 36842250
2-(3,4-dimethoxyphenyl)-N-[[4-(methoxymethyl)phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55615027
2-(3,4-dimethoxyphenyl)-N,4-dimethyl-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide
CID 134058827
2-(3,4-dimethoxyphenyl)-4-methyl-N-(2-pyrrolidin-3-ylethyl)-1,3-thiazole-5-carboxamide
CID 119536560
2-(3,4-dimethoxyphenyl)-N-[(2-methoxyquinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 166214618

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(3-aminobutyl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide (CID 119498037) is N-(3-aminobutyl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(3-aminobutyl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(3-aminobutyl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide is COc1ccc(-c2nc(C)c(C(=O)NCCC(C)N)s2)cc1OC.
What is the InChIKey of N-(3-aminobutyl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is MOMWLBPZZIXTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-10(18)7-8-19-16(21)15-11(2)20-17(24-15)12-5-6-13(22-3)14(9-12)23-4/h5-6,9-10H,7-8,18H2,1-4H3,(H,19,21).
What are the key properties of N-(3-aminobutyl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
N-(3-aminobutyl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 349.46 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 119498037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).