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

C20H19N3O3S — CID 7144873

IUPAC(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
SMILESCc1nc(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)c2ccccc2n1
InChIInChI=1S/C20H19N3O3S/c1-12(27-20-15-5-3-4-6-16(15)22-13(2)23-20)19(24)21-10-14-7-8-17-18(9-14)26-11-25-17/h3-9,12H,10-11H2,1-2H3,(H,21,24)/t12-/m0/s1
InChIKeyCGXPRWGSFYAIGH-LBPRGKRZSA-N
MW381.46 g/mol
LogP3.46
Rot. Bonds5

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

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylquinazolin-4-yl)sulfanylpropanamide (PubChem CID 7144873) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylquinazolin-4-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
PubChem CID7144873
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
SMILESCc1nc(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)c2ccccc2n1
InChIInChI=1S/C20H19N3O3S/c1-12(27-20-15-5-3-4-6-16(15)22-13(2)23-20)19(24)21-10-14-7-8-17-18(9-14)26-11-25-17/h3-9,12H,10-11H2,1-2H3,(H,21,24)/t12-/m0/s1
InChIKeyCGXPRWGSFYAIGH-LBPRGKRZSA-N
XLogP3.46
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 2100867
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenylphthalazin-1-yl)sulfanylpropanamide
CID 41137697
N-[(4-fluorophenyl)methyl]-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 78667491
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 17411916
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3955520
N-[(2-methoxyphenyl)methyl]-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 78667490
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 4814027
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4822942
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4566940
(2R)-N-[2-(4-fluorophenyl)ethyl]-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 7145085
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 40862764
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenyl)sulfanylpropanamide
CID 2639880

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylquinazolin-4-yl)sulfanylpropanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylquinazolin-4-yl)sulfanylpropanamide (CID 7144873) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylquinazolin-4-yl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylquinazolin-4-yl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylquinazolin-4-yl)sulfanylpropanamide is Cc1nc(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)c2ccccc2n1.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylquinazolin-4-yl)sulfanylpropanamide?
The InChIKey is CGXPRWGSFYAIGH-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-12(27-20-15-5-3-4-6-16(15)22-13(2)23-20)19(24)21-10-14-7-8-17-18(9-14)26-11-25-17/h3-9,12H,10-11H2,1-2H3,(H,21,24)/t12-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylquinazolin-4-yl)sulfanylpropanamide?
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylquinazolin-4-yl)sulfanylpropanamide has a molecular weight of 381.46 g/mol, XLogP of 3.46, 5 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-(2-methylquinazolin-4-yl)sulfanylpropanamide is sourced from PubChem (CID 7144873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).