(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide

C19H19N5O3S — CID 2615819

IUPAC(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCc1ccc(-n2nnnc2S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H19N5O3S/c1-12-3-6-15(7-4-12)24-19(21-22-23-24)28-13(2)18(25)20-10-14-5-8-16-17(9-14)27-11-26-16/h3-9,13H,10-11H2,1-2H3,(H,20,25)/t13-/m1/s1
InChIKeyLJKHSKQAJPJPEY-CYBMUJFWSA-N
MW397.46 g/mol
LogP2.50
Rot. Bonds6

About (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide (PubChem CID 2615819) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
PubChem CID2615819
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC Name(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCc1ccc(-n2nnnc2S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H19N5O3S/c1-12-3-6-15(7-4-12)24-19(21-22-23-24)28-13(2)18(25)20-10-14-5-8-16-17(9-14)27-11-26-16/h3-9,13H,10-11H2,1-2H3,(H,20,25)/t13-/m1/s1
InChIKeyLJKHSKQAJPJPEY-CYBMUJFWSA-N
XLogP2.50
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 2627585
(2S)-N-[(4-methylphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 9274463
(2S)-N-[(4-methoxyphenyl)methyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 8684400
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide
CID 27047581
N-[(4-methylphenyl)methyl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 51234847
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-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3955520
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
CID 7804899
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenyl)sulfanylpropanamide
CID 2639880
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
CID 41249492
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(4-methylphenyl)methyl]propanamide
CID 46677076

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide (CID 2615819) is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide is Cc1ccc(-n2nnnc2S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is LJKHSKQAJPJPEY-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-12-3-6-15(7-4-12)24-19(21-22-23-24)28-13(2)18(25)20-10-14-5-8-16-17(9-14)27-11-26-16/h3-9,13H,10-11H2,1-2H3,(H,20,25)/t13-/m1/s1.
What are the key properties of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide?
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 397.46 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 2615819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).