4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide

C19H21N5O6S — CID 23969498

IUPAC4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESNC(=O)c1nsc(C(=O)N(CC(=O)NCC2CCCO2)c2ccc3c(c2)OCO3)c1N
InChIInChI=1S/C19H21N5O6S/c20-15-16(18(21)26)23-31-17(15)19(27)24(8-14(25)22-7-11-2-1-5-28-11)10-3-4-12-13(6-10)30-9-29-12/h3-4,6,11H,1-2,5,7-9,20H2,(H2,21,26)(H,22,25)
InChIKeyRONFMUZEQFPYED-UHFFFAOYSA-N
MW447.47 g/mol
LogP0.49
Rot. Bonds7

About 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 23969498) has the molecular formula C19H21N5O6S and a molecular weight of 447.47 g/mol. Its IUPAC name is 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID23969498
Molecular FormulaC19H21N5O6S
Molecular Weight447.47 g/mol
Exact Mass447.12
IUPAC Name4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESNC(=O)c1nsc(C(=O)N(CC(=O)NCC2CCCO2)c2ccc3c(c2)OCO3)c1N
InChIInChI=1S/C19H21N5O6S/c20-15-16(18(21)26)23-31-17(15)19(27)24(8-14(25)22-7-11-2-1-5-28-11)10-3-4-12-13(6-10)30-9-29-12/h3-4,6,11H,1-2,5,7-9,20H2,(H2,21,26)(H,22,25)
InChIKeyRONFMUZEQFPYED-UHFFFAOYSA-N
XLogP0.49
TPSA159.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3185699
4-amino-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-[(1S)-1-(5-methylfuran-2-yl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide
CID 98087679
N'-(1,3-benzodioxol-5-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
CID 645788
4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185721
4-amino-5-N-cyclopentyl-5-N-[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]-1,2-thiazole-3,5-dicarboxamide
CID 3174524
4-amino-5-N-(3,4-dimethylphenyl)-5-N-[1-(4-methoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3173351
4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(2-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185713
4-amino-5-N-(3,4-dimethylphenyl)-5-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide
CID 98087304
4-amino-5-N-(4-ethylphenyl)-5-N-[(1S)-1-(4-methylphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40645713
4-amino-5-N-(4-fluorophenyl)-5-N-[(1R)-1-(4-methylphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide
CID 25450369
4-amino-5-N-(4-methylphenyl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3433360
4-amino-5-N-[2-(cyclopentylamino)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3831172

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide (CID 23969498) is 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide is NC(=O)c1nsc(C(=O)N(CC(=O)NCC2CCCO2)c2ccc3c(c2)OCO3)c1N.
What is the InChIKey of 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is RONFMUZEQFPYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O6S/c20-15-16(18(21)26)23-31-17(15)19(27)24(8-14(25)22-7-11-2-1-5-28-11)10-3-4-12-13(6-10)30-9-29-12/h3-4,6,11H,1-2,5,7-9,20H2,(H2,21,26)(H,22,25).
What are the key properties of 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 447.47 g/mol, XLogP of 0.49, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 23969498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).