2-[cyclopropyl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]amino]propanoic acid

C18H18N2O5S — CID 122067342

IUPAC2-[cyclopropyl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)c1csc(-c2ccc3c(c2)OCCO3)n1)C1CC1
InChIInChI=1S/C18H18N2O5S/c1-10(18(22)23)20(12-3-4-12)17(21)13-9-26-16(19-13)11-2-5-14-15(8-11)25-7-6-24-14/h2,5,8-10,12H,3-4,6-7H2,1H3,(H,22,23)
InChIKeyPADGGSNSAYZXHP-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.66
Rot. Bonds5

About 2-[cyclopropyl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]amino]propanoic acid

2-[cyclopropyl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]amino]propanoic acid (PubChem CID 122067342) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is 2-[cyclopropyl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
PubChem CID122067342
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name2-[cyclopropyl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)c1csc(-c2ccc3c(c2)OCCO3)n1)C1CC1
InChIInChI=1S/C18H18N2O5S/c1-10(18(22)23)20(12-3-4-12)17(21)13-9-26-16(19-13)11-2-5-14-15(8-11)25-7-6-24-14/h2,5,8-10,12H,3-4,6-7H2,1H3,(H,22,23)
InChIKeyPADGGSNSAYZXHP-UHFFFAOYSA-N
XLogP2.66
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[cyclopropyl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

2-[cyclopropyl-[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 119203311
3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]-methylamino]propanoic acid
CID 119362392
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-piperidin-4-yl-N-propyl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119824275
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119501589
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-ol
CID 116889740
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354021
2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]amino]-2-cyclopropylacetic acid
CID 119213695
[2-(1-aminoethyl)morpholin-4-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]methanone
CID 167922901
2-[cyclopropyl-[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 119203417
N-(2-amino-2-ethylbutyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide
CID 119641293
N-(4-aminocyclohexyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119476191
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119456827

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]amino]propanoic acid?
The IUPAC name of 2-[cyclopropyl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]amino]propanoic acid (CID 122067342) is 2-[cyclopropyl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[cyclopropyl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[cyclopropyl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]amino]propanoic acid is CC(C(=O)O)N(C(=O)c1csc(-c2ccc3c(c2)OCCO3)n1)C1CC1.
What is the InChIKey of 2-[cyclopropyl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]amino]propanoic acid?
The InChIKey is PADGGSNSAYZXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-10(18(22)23)20(12-3-4-12)17(21)13-9-26-16(19-13)11-2-5-14-15(8-11)25-7-6-24-14/h2,5,8-10,12H,3-4,6-7H2,1H3,(H,22,23).
What are the key properties of 2-[cyclopropyl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]amino]propanoic acid?
2-[cyclopropyl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]amino]propanoic acid has a molecular weight of 374.42 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 122067342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).