N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide

C22H20N4O4S — CID 30862682

IUPACN-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Cn1nc2c(c1NC(=O)c1ccc3c(c1)OCO3)CSC2)NCc1ccccc1
InChIInChI=1S/C22H20N4O4S/c27-20(23-9-14-4-2-1-3-5-14)10-26-21(16-11-31-12-17(16)25-26)24-22(28)15-6-7-18-19(8-15)30-13-29-18/h1-8H,9-13H2,(H,23,27)(H,24,28)
InChIKeyKBLAQACVDRXHNJ-UHFFFAOYSA-N
MW436.49 g/mol
LogP2.93
Rot. Bonds6

About N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide

N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 30862682) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID30862682
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC NameN-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Cn1nc2c(c1NC(=O)c1ccc3c(c1)OCO3)CSC2)NCc1ccccc1
InChIInChI=1S/C22H20N4O4S/c27-20(23-9-14-4-2-1-3-5-14)10-26-21(16-11-31-12-17(16)25-26)24-22(28)15-6-7-18-19(8-15)30-13-29-18/h1-8H,9-13H2,(H,23,27)(H,24,28)
InChIKeyKBLAQACVDRXHNJ-UHFFFAOYSA-N
XLogP2.93
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,2-dimethylpropanamide
CID 30862717
(Z)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide
CID 30862580
N-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-phenylprop-2-enamide
CID 30862862
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-N-benzylacetamide
CID 17441066
4-N-(1,3-benzodioxol-5-yl)-1-N-benzylbenzene-1,4-dicarboxamide
CID 109046758
N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-5-carboxamide
CID 1496172
1-[2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-2-oxoethyl]-3-benzylurea
CID 24559575
N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 718621
N-[2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-2-oxoethyl]-2-phenylacetamide
CID 4789720
N-benzo[g][1,3]benzothiazol-2-yl-1,3-benzodioxole-5-carboxamide
CID 40959415
N-[[4-(hydroxymethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 107231683
N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 16820221

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide (CID 30862682) is N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide is O=C(Cn1nc2c(c1NC(=O)c1ccc3c(c1)OCO3)CSC2)NCc1ccccc1.
What is the InChIKey of N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is KBLAQACVDRXHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c27-20(23-9-14-4-2-1-3-5-14)10-26-21(16-11-31-12-17(16)25-26)24-22(28)15-6-7-18-19(8-15)30-13-29-18/h1-8H,9-13H2,(H,23,27)(H,24,28).
What are the key properties of N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 436.49 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 30862682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).