(2S)-2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)propanamide

C19H18N4O4S — CID 51583835

IUPAC(2S)-2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)propanamide
SMILESC[C@@H](C(=O)NCc1ccc2c(c1)OCO2)n1nc(-c2cccs2)cc(N)c1=O
InChIInChI=1S/C19H18N4O4S/c1-11(18(24)21-9-12-4-5-15-16(7-12)27-10-26-15)23-19(25)13(20)8-14(22-23)17-3-2-6-28-17/h2-8,11H,9-10,20H2,1H3,(H,21,24)/t11-/m0/s1
InChIKeyQGFIWQIYQQFXLN-NSHDSACASA-N
MW398.44 g/mol
LogP2.16
Rot. Bonds5

About (2S)-2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)propanamide

(2S)-2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)propanamide (PubChem CID 51583835) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is (2S)-2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)propanamide
PubChem CID51583835
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name(2S)-2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)propanamide
SMILESC[C@@H](C(=O)NCc1ccc2c(c1)OCO2)n1nc(-c2cccs2)cc(N)c1=O
InChIInChI=1S/C19H18N4O4S/c1-11(18(24)21-9-12-4-5-15-16(7-12)27-10-26-15)23-19(25)13(20)8-14(22-23)17-3-2-6-28-17/h2-8,11H,9-10,20H2,1H3,(H,21,24)/t11-/m0/s1
InChIKeyQGFIWQIYQQFXLN-NSHDSACASA-N
XLogP2.16
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503764
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(thiophen-2-ylamino)propanamide
CID 54382320
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958888
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 110348403
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 46671003
(2R)-2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-(2,5-difluorophenyl)propanamide
CID 51496253
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 2120565
4-amino-2-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]-6-thiophen-2-ylpyridazin-3-one
CID 51496275
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]propanamide
CID 40789924
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylindazol-1-yl)propanamide
CID 20877626
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate
CID 1470130

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)propanamide?
The IUPAC name of (2S)-2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)propanamide (CID 51583835) is (2S)-2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)propanamide.
What is the SMILES notation for (2S)-2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)propanamide?
The canonical SMILES for (2S)-2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)propanamide is C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)n1nc(-c2cccs2)cc(N)c1=O.
What is the InChIKey of (2S)-2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)propanamide?
The InChIKey is QGFIWQIYQQFXLN-NSHDSACASA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-11(18(24)21-9-12-4-5-15-16(7-12)27-10-26-15)23-19(25)13(20)8-14(22-23)17-3-2-6-28-17/h2-8,11H,9-10,20H2,1H3,(H,21,24)/t11-/m0/s1.
What are the key properties of (2S)-2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)propanamide?
(2S)-2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)propanamide has a molecular weight of 398.44 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)propanamide is sourced from PubChem (CID 51583835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).