N-(3-amino-4-methylpentyl)-2-(1,3-benzodioxol-5-yl)-N-methyl-1,3-thiazole-5-carboxamide;hydrochloride

C18H24ClN3O3S — CID 119658740

IUPACN-(3-amino-4-methylpentyl)-2-(1,3-benzodioxol-5-yl)-N-methyl-1,3-thiazole-5-carboxamide;hydrochloride
SMILESCC(C)C(N)CCN(C)C(=O)c1cnc(-c2ccc3c(c2)OCO3)s1.Cl
InChIInChI=1S/C18H23N3O3S.ClH/c1-11(2)13(19)6-7-21(3)18(22)16-9-20-17(25-16)12-4-5-14-15(8-12)24-10-23-14;/h4-5,8-9,11,13H,6-7,10,19H2,1-3H3;1H
InChIKeyLMWSLNHKQVVPKL-UHFFFAOYSA-N
MW397.93 g/mol
LogP3.41
Rot. Bonds6

About N-(3-amino-4-methylpentyl)-2-(1,3-benzodioxol-5-yl)-N-methyl-1,3-thiazole-5-carboxamide;hydrochloride

N-(3-amino-4-methylpentyl)-2-(1,3-benzodioxol-5-yl)-N-methyl-1,3-thiazole-5-carboxamide;hydrochloride (PubChem CID 119658740) has the molecular formula C18H24ClN3O3S and a molecular weight of 397.93 g/mol. Its IUPAC name is N-(3-amino-4-methylpentyl)-2-(1,3-benzodioxol-5-yl)-N-methyl-1,3-thiazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-4-methylpentyl)-2-(1,3-benzodioxol-5-yl)-N-methyl-1,3-thiazole-5-carboxamide;hydrochloride
PubChem CID119658740
Molecular FormulaC18H24ClN3O3S
Molecular Weight397.93 g/mol
Exact Mass397.12
IUPAC NameN-(3-amino-4-methylpentyl)-2-(1,3-benzodioxol-5-yl)-N-methyl-1,3-thiazole-5-carboxamide;hydrochloride
SMILESCC(C)C(N)CCN(C)C(=O)c1cnc(-c2ccc3c(c2)OCO3)s1.Cl
InChIInChI=1S/C18H23N3O3S.ClH/c1-11(2)13(19)6-7-21(3)18(22)16-9-20-17(25-16)12-4-5-14-15(8-12)24-10-23-14;/h4-5,8-9,11,13H,6-7,10,19H2,1-3H3;1H
InChIKeyLMWSLNHKQVVPKL-UHFFFAOYSA-N
XLogP3.41
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.93
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-[(1R)-1-cyclopropylethyl]-N-methyl-1,3-thiazole-5-carboxamide
CID 95327744
2-(1,3-benzodioxol-5-yl)-N-[2-(ethylamino)ethyl]-1,3-thiazole-5-carboxamide
CID 119506283
N-(3-amino-4-methylpentyl)-5-(1,3-benzothiazol-2-yl)-N-methylthiophene-2-carboxamide
CID 119658948
N-[3-(aminomethyl)pentan-3-yl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carboxamide;hydrochloride
CID 119569852
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-5-yl]ethanone
CID 55102198
N-(3-hydroxybutyl)-N-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 111695946
[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 95277481
4-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbonyl]amino]-4-methylpentanoic acid
CID 119204381
2-(3,4-difluorophenyl)-N-(2-hydroxypropyl)-N-methyl-1,3-thiazole-5-carboxamide
CID 110021988
2-(1,3-benzodioxol-5-yl)-N-(pyrrolidin-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 119511510
N-[2-(aminomethyl)cyclopentyl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carboxamide
CID 119602212
N-(3-amino-4-methylpentyl)-N,5-dimethyl-4-nitrothiophene-2-carboxamide;hydrochloride
CID 119659634

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-methylpentyl)-2-(1,3-benzodioxol-5-yl)-N-methyl-1,3-thiazole-5-carboxamide;hydrochloride?
The IUPAC name of N-(3-amino-4-methylpentyl)-2-(1,3-benzodioxol-5-yl)-N-methyl-1,3-thiazole-5-carboxamide;hydrochloride (CID 119658740) is N-(3-amino-4-methylpentyl)-2-(1,3-benzodioxol-5-yl)-N-methyl-1,3-thiazole-5-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-amino-4-methylpentyl)-2-(1,3-benzodioxol-5-yl)-N-methyl-1,3-thiazole-5-carboxamide;hydrochloride?
The canonical SMILES for N-(3-amino-4-methylpentyl)-2-(1,3-benzodioxol-5-yl)-N-methyl-1,3-thiazole-5-carboxamide;hydrochloride is CC(C)C(N)CCN(C)C(=O)c1cnc(-c2ccc3c(c2)OCO3)s1.Cl.
What is the InChIKey of N-(3-amino-4-methylpentyl)-2-(1,3-benzodioxol-5-yl)-N-methyl-1,3-thiazole-5-carboxamide;hydrochloride?
The InChIKey is LMWSLNHKQVVPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S.ClH/c1-11(2)13(19)6-7-21(3)18(22)16-9-20-17(25-16)12-4-5-14-15(8-12)24-10-23-14;/h4-5,8-9,11,13H,6-7,10,19H2,1-3H3;1H.
What are the key properties of N-(3-amino-4-methylpentyl)-2-(1,3-benzodioxol-5-yl)-N-methyl-1,3-thiazole-5-carboxamide;hydrochloride?
N-(3-amino-4-methylpentyl)-2-(1,3-benzodioxol-5-yl)-N-methyl-1,3-thiazole-5-carboxamide;hydrochloride has a molecular weight of 397.93 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-methylpentyl)-2-(1,3-benzodioxol-5-yl)-N-methyl-1,3-thiazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 119658740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).