4-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbonyl]amino]-4-methylpentanoic acid

C17H18N2O5S — CID 119204381

IUPAC4-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)c1cnc(-c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C17H18N2O5S/c1-17(2,6-5-14(20)21)19-15(22)13-8-18-16(25-13)10-3-4-11-12(7-10)24-9-23-11/h3-4,7-8H,5-6,9H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyIGXQLLIJAZIGAX-UHFFFAOYSA-N
MW362.41 g/mol
LogP2.91
Rot. Bonds6

About 4-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbonyl]amino]-4-methylpentanoic acid

4-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 119204381) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is 4-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbonyl]amino]-4-methylpentanoic acid
PubChem CID119204381
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Name4-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)c1cnc(-c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C17H18N2O5S/c1-17(2,6-5-14(20)21)19-15(22)13-8-18-16(25-13)10-3-4-11-12(7-10)24-9-23-11/h3-4,7-8H,5-6,9H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyIGXQLLIJAZIGAX-UHFFFAOYSA-N
XLogP2.91
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(aminomethyl)pentan-3-yl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carboxamide;hydrochloride
CID 119569852
2-(1,3-benzodioxol-5-yl)-N-[2-(ethylamino)ethyl]-1,3-thiazole-5-carboxamide
CID 119506283
cis-(1R,3S)-3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678065
N-[2-(aminomethyl)cyclopentyl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carboxamide
CID 119602212
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-5-yl]ethanone
CID 55102198
2-(1,3-benzodioxol-5-yl)-N-(pyrrolidin-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 119511510
[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 95277481
2-(1,3-benzodioxol-5-yl)-N-[(1R)-1-cyclopropylethyl]-N-methyl-1,3-thiazole-5-carboxamide
CID 95327744
N-(3-amino-4-methylpentyl)-2-(1,3-benzodioxol-5-yl)-N-methyl-1,3-thiazole-5-carboxamide;hydrochloride
CID 119658740
N-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazole-5-carboxamide
CID 110863143
2-(1,3-benzodioxol-5-yl)-N'-(6-bromo-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carbohydrazide
CID 167868927
2-(3,4-difluorophenyl)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-thiazole-5-carboxamide
CID 86798571

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of 4-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbonyl]amino]-4-methylpentanoic acid (CID 119204381) is 4-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbonyl]amino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)c1cnc(-c2ccc3c(c2)OCO3)s1.
What is the InChIKey of 4-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is IGXQLLIJAZIGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-17(2,6-5-14(20)21)19-15(22)13-8-18-16(25-13)10-3-4-11-12(7-10)24-9-23-11/h3-4,7-8H,5-6,9H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of 4-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbonyl]amino]-4-methylpentanoic acid?
4-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 362.41 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 119204381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).