(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide

C21H21N3O4S — CID 7427760

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
SMILESCC(C)n1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nc2ccccc2c1=O
InChIInChI=1S/C21H21N3O4S/c1-12(2)24-20(26)15-6-4-5-7-16(15)23-21(24)29-13(3)19(25)22-14-8-9-17-18(10-14)28-11-27-17/h4-10,12-13H,11H2,1-3H3,(H,22,25)/t13-/m0/s1
InChIKeyGYBKOLPTLYYASP-ZDUSSCGKSA-N
MW411.48 g/mol
LogP3.83
Rot. Bonds5

About (2S)-N-(1,3-benzodioxol-5-yl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide

(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide (PubChem CID 7427760) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
PubChem CID7427760
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
SMILESCC(C)n1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nc2ccccc2c1=O
InChIInChI=1S/C21H21N3O4S/c1-12(2)24-20(26)15-6-4-5-7-16(15)23-21(24)29-13(3)19(25)22-14-8-9-17-18(10-14)28-11-27-17/h4-10,12-13H,11H2,1-3H3,(H,22,25)/t13-/m0/s1
InChIKeyGYBKOLPTLYYASP-ZDUSSCGKSA-N
XLogP3.83
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-yl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2521505
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 17411916
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 7421279
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2610942
4-[2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanoylamino]benzamide
CID 42985932
(2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 8726369
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 42968797
(2R)-N-(2-fluorophenyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 7427759
(2R)-N-(1,3-benzodioxol-5-yl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 8852170
(2S)-N-(1,3-benzodioxol-5-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 2617616
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanamide
CID 7024220
N-(1,3-benzodioxol-5-yl)-2-(1-hexylbenzimidazol-2-yl)sulfanylpropanamide
CID 18291460

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide (CID 7427760) is (2S)-N-(1,3-benzodioxol-5-yl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide is CC(C)n1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nc2ccccc2c1=O.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide?
The InChIKey is GYBKOLPTLYYASP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-12(2)24-20(26)15-6-4-5-7-16(15)23-21(24)29-13(3)19(25)22-14-8-9-17-18(10-14)28-11-27-17/h4-10,12-13H,11H2,1-3H3,(H,22,25)/t13-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide?
(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide has a molecular weight of 411.48 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 7427760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).