4-amino-N-[(2,4-dimethoxyphenyl)methyl]-3-methoxy-N-(1,3-thiazol-2-yl)butanamide;hydrochloride

C17H24ClN3O4S — CID 120593724

IUPAC4-amino-N-[(2,4-dimethoxyphenyl)methyl]-3-methoxy-N-(1,3-thiazol-2-yl)butanamide;hydrochloride
SMILESCOc1ccc(CN(C(=O)CC(CN)OC)c2nccs2)c(OC)c1.Cl
InChIInChI=1S/C17H23N3O4S.ClH/c1-22-13-5-4-12(15(8-13)24-3)11-20(17-19-6-7-25-17)16(21)9-14(10-18)23-2;/h4-8,14H,9-11,18H2,1-3H3;1H
InChIKeyJKPSGEKGCVYALX-UHFFFAOYSA-N
MW401.92 g/mol
LogP2.48
Rot. Bonds9

About 4-amino-N-[(2,4-dimethoxyphenyl)methyl]-3-methoxy-N-(1,3-thiazol-2-yl)butanamide;hydrochloride

4-amino-N-[(2,4-dimethoxyphenyl)methyl]-3-methoxy-N-(1,3-thiazol-2-yl)butanamide;hydrochloride (PubChem CID 120593724) has the molecular formula C17H24ClN3O4S and a molecular weight of 401.92 g/mol. Its IUPAC name is 4-amino-N-[(2,4-dimethoxyphenyl)methyl]-3-methoxy-N-(1,3-thiazol-2-yl)butanamide;hydrochloride.

Molecular Properties

Compound Name4-amino-N-[(2,4-dimethoxyphenyl)methyl]-3-methoxy-N-(1,3-thiazol-2-yl)butanamide;hydrochloride
PubChem CID120593724
Molecular FormulaC17H24ClN3O4S
Molecular Weight401.92 g/mol
Exact Mass401.12
IUPAC Name4-amino-N-[(2,4-dimethoxyphenyl)methyl]-3-methoxy-N-(1,3-thiazol-2-yl)butanamide;hydrochloride
SMILESCOc1ccc(CN(C(=O)CC(CN)OC)c2nccs2)c(OC)c1.Cl
InChIInChI=1S/C17H23N3O4S.ClH/c1-22-13-5-4-12(15(8-13)24-3)11-20(17-19-6-7-25-17)16(21)9-14(10-18)23-2;/h4-8,14H,9-11,18H2,1-3H3;1H
InChIKeyJKPSGEKGCVYALX-UHFFFAOYSA-N
XLogP2.48
TPSA86.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-4-(methylamino)-N-(1,3-thiazol-2-yl)butanamide
CID 119809960
cis-(1S,2R)-N-[(2,4-dimethoxyphenyl)methyl]-2-methyl-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide
CID 96523719
(2S,5R)-5-(aminomethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)oxolane-2-carboxamide;hydrochloride
CID 120795485
N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119940107
(2S,4S)-N-[(2,4-dimethoxyphenyl)methyl]-2-methyl-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide;hydrochloride
CID 120637099
2-(2,5-dimethoxyphenyl)-N-methyl-N-(1,3-thiazol-2-yl)acetamide
CID 78865572
N-(4-amino-5-chloro-2-fluorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine
CID 134458849
4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-3-fluorobenzoic acid
CID 68535595
(2Z,4E)-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)hepta-2,4-diene-4-sulfonamide
CID 144758762
5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide
CID 134459398
2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118121088
4-amino-3-methoxy-N-[(4-methoxyphenyl)methyl]-N-methylbutanamide;hydrochloride
CID 120586784

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2,4-dimethoxyphenyl)methyl]-3-methoxy-N-(1,3-thiazol-2-yl)butanamide;hydrochloride?
The IUPAC name of 4-amino-N-[(2,4-dimethoxyphenyl)methyl]-3-methoxy-N-(1,3-thiazol-2-yl)butanamide;hydrochloride (CID 120593724) is 4-amino-N-[(2,4-dimethoxyphenyl)methyl]-3-methoxy-N-(1,3-thiazol-2-yl)butanamide;hydrochloride.
What is the SMILES notation for 4-amino-N-[(2,4-dimethoxyphenyl)methyl]-3-methoxy-N-(1,3-thiazol-2-yl)butanamide;hydrochloride?
The canonical SMILES for 4-amino-N-[(2,4-dimethoxyphenyl)methyl]-3-methoxy-N-(1,3-thiazol-2-yl)butanamide;hydrochloride is COc1ccc(CN(C(=O)CC(CN)OC)c2nccs2)c(OC)c1.Cl.
What is the InChIKey of 4-amino-N-[(2,4-dimethoxyphenyl)methyl]-3-methoxy-N-(1,3-thiazol-2-yl)butanamide;hydrochloride?
The InChIKey is JKPSGEKGCVYALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S.ClH/c1-22-13-5-4-12(15(8-13)24-3)11-20(17-19-6-7-25-17)16(21)9-14(10-18)23-2;/h4-8,14H,9-11,18H2,1-3H3;1H.
What are the key properties of 4-amino-N-[(2,4-dimethoxyphenyl)methyl]-3-methoxy-N-(1,3-thiazol-2-yl)butanamide;hydrochloride?
4-amino-N-[(2,4-dimethoxyphenyl)methyl]-3-methoxy-N-(1,3-thiazol-2-yl)butanamide;hydrochloride has a molecular weight of 401.92 g/mol, XLogP of 2.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(2,4-dimethoxyphenyl)methyl]-3-methoxy-N-(1,3-thiazol-2-yl)butanamide;hydrochloride is sourced from PubChem (CID 120593724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).