N-[(3-butoxyphenyl)methyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide

C17H23N3O2S — CID 60517443

IUPACN-[(3-butoxyphenyl)methyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide
SMILESCCCCOc1cccc(CNC(=O)c2c(C)nsc2NC)c1
InChIInChI=1S/C17H23N3O2S/c1-4-5-9-22-14-8-6-7-13(10-14)11-19-16(21)15-12(2)20-23-17(15)18-3/h6-8,10,18H,4-5,9,11H2,1-3H3,(H,19,21)
InChIKeyOVQNDDKGDJCSCB-UHFFFAOYSA-N
MW333.46 g/mol
LogP3.60
Rot. Bonds8

About N-[(3-butoxyphenyl)methyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide

N-[(3-butoxyphenyl)methyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide (PubChem CID 60517443) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is N-[(3-butoxyphenyl)methyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-butoxyphenyl)methyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide
PubChem CID60517443
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC NameN-[(3-butoxyphenyl)methyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide
SMILESCCCCOc1cccc(CNC(=O)c2c(C)nsc2NC)c1
InChIInChI=1S/C17H23N3O2S/c1-4-5-9-22-14-8-6-7-13(10-14)11-19-16(21)15-12(2)20-23-17(15)18-3/h6-8,10,18H,4-5,9,11H2,1-3H3,(H,19,21)
InChIKeyOVQNDDKGDJCSCB-UHFFFAOYSA-N
XLogP3.60
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-5-(methylamino)-N-[[3-(methylcarbamoyl)phenyl]methyl]-1,2-thiazole-4-carboxamide
CID 32918468
N-[(3-butoxyphenyl)methyl]-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 55787475
N-[(3-butoxyphenyl)methyl]-3-ethylthiophene-2-carboxamide
CID 60566887
N-[(3-butoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide
CID 86996111
1-amino-N-[(3-butoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 83326258
N-[(3-butoxyphenyl)methyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 55858559
4-[4-[(3-butoxyphenyl)methylcarbamoyl]phenoxy]benzamide
CID 56548843
N-[(3-butoxyphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 60517201
[3-(2,2,2-trifluoroethoxy)phenyl]methyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 71888022
1-[5-[(3-methoxyphenyl)methylamino]-3-methyl-1,2-thiazol-4-yl]ethanone
CID 79363807
N-[(3-butoxyphenyl)methyl]-3-(methylsulfonylmethyl)benzamide
CID 55749632
N-[(3-butoxyphenyl)methyl]ethanamine
CID 43278316

Frequently Asked Questions

What is the IUPAC name of N-[(3-butoxyphenyl)methyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide?
The IUPAC name of N-[(3-butoxyphenyl)methyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide (CID 60517443) is N-[(3-butoxyphenyl)methyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide.
What is the SMILES notation for N-[(3-butoxyphenyl)methyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide?
The canonical SMILES for N-[(3-butoxyphenyl)methyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide is CCCCOc1cccc(CNC(=O)c2c(C)nsc2NC)c1.
What is the InChIKey of N-[(3-butoxyphenyl)methyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide?
The InChIKey is OVQNDDKGDJCSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-4-5-9-22-14-8-6-7-13(10-14)11-19-16(21)15-12(2)20-23-17(15)18-3/h6-8,10,18H,4-5,9,11H2,1-3H3,(H,19,21).
What are the key properties of N-[(3-butoxyphenyl)methyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide?
N-[(3-butoxyphenyl)methyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide has a molecular weight of 333.46 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-butoxyphenyl)methyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 60517443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).