(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenylphthalazin-1-yl)sulfanylpropanamide

C25H21N3O3S — CID 41137697

IUPAC(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenylphthalazin-1-yl)sulfanylpropanamide
SMILESC[C@H](Sc1nnc(-c2ccccc2)c2ccccc12)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H21N3O3S/c1-16(24(29)26-14-17-11-12-21-22(13-17)31-15-30-21)32-25-20-10-6-5-9-19(20)23(27-28-25)18-7-3-2-4-8-18/h2-13,16H,14-15H2,1H3,(H,26,29)/t16-/m0/s1
InChIKeyIZQGMBFTFRDAPP-INIZCTEOSA-N
MW443.53 g/mol
LogP4.82
Rot. Bonds6

About (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenylphthalazin-1-yl)sulfanylpropanamide

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenylphthalazin-1-yl)sulfanylpropanamide (PubChem CID 41137697) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenylphthalazin-1-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenylphthalazin-1-yl)sulfanylpropanamide
PubChem CID41137697
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenylphthalazin-1-yl)sulfanylpropanamide
SMILESC[C@H](Sc1nnc(-c2ccccc2)c2ccccc12)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H21N3O3S/c1-16(24(29)26-14-17-11-12-21-22(13-17)31-15-30-21)32-25-20-10-6-5-9-19(20)23(27-28-25)18-7-3-2-4-8-18/h2-13,16H,14-15H2,1H3,(H,26,29)/t16-/m0/s1
InChIKeyIZQGMBFTFRDAPP-INIZCTEOSA-N
XLogP4.82
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 7144873
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3955520
(2R)-N-(furan-2-ylmethyl)-2-(4-phenylphthalazin-1-yl)sulfanylpropanamide
CID 7580495
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 40862764
N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide
CID 42969500
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 17411916
2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 4814207
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 2627585
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylindazol-1-yl)propanamide
CID 20877626
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 5105945
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2116224
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 4814027

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenylphthalazin-1-yl)sulfanylpropanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenylphthalazin-1-yl)sulfanylpropanamide (CID 41137697) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenylphthalazin-1-yl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenylphthalazin-1-yl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenylphthalazin-1-yl)sulfanylpropanamide is C[C@H](Sc1nnc(-c2ccccc2)c2ccccc12)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenylphthalazin-1-yl)sulfanylpropanamide?
The InChIKey is IZQGMBFTFRDAPP-INIZCTEOSA-N. The full InChI is InChI=1S/C25H21N3O3S/c1-16(24(29)26-14-17-11-12-21-22(13-17)31-15-30-21)32-25-20-10-6-5-9-19(20)23(27-28-25)18-7-3-2-4-8-18/h2-13,16H,14-15H2,1H3,(H,26,29)/t16-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenylphthalazin-1-yl)sulfanylpropanamide?
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenylphthalazin-1-yl)sulfanylpropanamide has a molecular weight of 443.53 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenylphthalazin-1-yl)sulfanylpropanamide is sourced from PubChem (CID 41137697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).