N-(1-amino-4-methylpentan-2-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride

C19H29Cl2N3O3S — CID 119587642

IUPACN-(1-amino-4-methylpentan-2-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride
SMILESCOc1ccc(-c2nc(C)c(C(=O)NC(CN)CC(C)C)s2)cc1OC.Cl.Cl
InChIInChI=1S/C19H27N3O3S.2ClH/c1-11(2)8-14(10-20)22-18(23)17-12(3)21-19(26-17)13-6-7-15(24-4)16(9-13)25-5;;/h6-7,9,11,14H,8,10,20H2,1-5H3,(H,22,23);2*1H
InChIKeyFPPQRUGNMXBERY-UHFFFAOYSA-N
MW450.43 g/mol
LogP4.08
Rot. Bonds8

About N-(1-amino-4-methylpentan-2-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride

N-(1-amino-4-methylpentan-2-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride (PubChem CID 119587642) has the molecular formula C19H29Cl2N3O3S and a molecular weight of 450.43 g/mol. Its IUPAC name is N-(1-amino-4-methylpentan-2-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-(1-amino-4-methylpentan-2-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride
PubChem CID119587642
Molecular FormulaC19H29Cl2N3O3S
Molecular Weight450.43 g/mol
Exact Mass449.13
IUPAC NameN-(1-amino-4-methylpentan-2-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride
SMILESCOc1ccc(-c2nc(C)c(C(=O)NC(CN)CC(C)C)s2)cc1OC.Cl.Cl
InChIInChI=1S/C19H27N3O3S.2ClH/c1-11(2)8-14(10-20)22-18(23)17-12(3)21-19(26-17)13-6-7-15(24-4)16(9-13)25-5;;/h6-7,9,11,14H,8,10,20H2,1-5H3,(H,22,23);2*1H
InChIKeyFPPQRUGNMXBERY-UHFFFAOYSA-N
XLogP4.08
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid
CID 75269417
N-(3-aminobutyl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 119498037
2-(3,4-dimethoxyphenyl)-4-methyl-N-(1-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide
CID 51231531
2-(3,4-dimethoxyphenyl)-N,4-dimethyl-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide
CID 134058827
N-(1-amino-2-cyclopropylpropan-2-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119574705
ethyl 3-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(3-methoxyphenyl)propanoate
CID 55880002
2-(3,4-dimethoxyphenyl)-4-methyl-N-[2-oxo-2-(propylamino)ethyl]-1,3-thiazole-5-carboxamide
CID 9092442
5-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]pentanoic acid
CID 119234990
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-(3,4-dimethoxyphenyl)-4-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-1,3-thiazole-5-carboxamide
CID 24655008
2-(3,4-dimethoxyphenyl)-4-methyl-N-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide
CID 36842250

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-4-methylpentan-2-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride?
The IUPAC name of N-(1-amino-4-methylpentan-2-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride (CID 119587642) is N-(1-amino-4-methylpentan-2-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride.
What is the SMILES notation for N-(1-amino-4-methylpentan-2-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride?
The canonical SMILES for N-(1-amino-4-methylpentan-2-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride is COc1ccc(-c2nc(C)c(C(=O)NC(CN)CC(C)C)s2)cc1OC.Cl.Cl.
What is the InChIKey of N-(1-amino-4-methylpentan-2-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride?
The InChIKey is FPPQRUGNMXBERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S.2ClH/c1-11(2)8-14(10-20)22-18(23)17-12(3)21-19(26-17)13-6-7-15(24-4)16(9-13)25-5;;/h6-7,9,11,14H,8,10,20H2,1-5H3,(H,22,23);2*1H.
What are the key properties of N-(1-amino-4-methylpentan-2-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride?
N-(1-amino-4-methylpentan-2-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride has a molecular weight of 450.43 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-4-methylpentan-2-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride is sourced from PubChem (CID 119587642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).