(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide

C20H21N5O3S — CID 2485542

IUPAC(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCc1ccc(-n2nnnc2S[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)c(C)c1
InChIInChI=1S/C20H21N5O3S/c1-12-4-6-16(13(2)10-12)25-20(22-23-24-25)29-14(3)19(26)21-15-5-7-17-18(11-15)28-9-8-27-17/h4-7,10-11,14H,8-9H2,1-3H3,(H,21,26)/t14-/m1/s1
InChIKeySSJQFBCNCCRQEN-CQSZACIVSA-N
MW411.49 g/mol
LogP3.17
Rot. Bonds5

About (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide

(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide (PubChem CID 2485542) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
PubChem CID2485542
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCc1ccc(-n2nnnc2S[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)c(C)c1
InChIInChI=1S/C20H21N5O3S/c1-12-4-6-16(13(2)10-12)25-20(22-23-24-25)29-14(3)19(26)21-15-5-7-17-18(11-15)28-9-8-27-17/h4-7,10-11,14H,8-9H2,1-3H3,(H,21,26)/t14-/m1/s1
InChIKeySSJQFBCNCCRQEN-CQSZACIVSA-N
XLogP3.17
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 2621201
(2S)-N-(1,3-benzodioxol-5-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2439020
(2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 2610229
N-(4-cyanophenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 16554861
N-(2,4-dimethylphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 51234651
(2S)-N-(3-chloro-4-methoxyphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9493741
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 7458639
N-(2,6-dimethylphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 51234661
(2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 41001171
N-(5-chloro-2-methylphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 55418180
(2R)-N-(1,3-benzodioxol-5-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2613940
(2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-fluorophenyl)propanamide
CID 7877974

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide (CID 2485542) is (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide is Cc1ccc(-n2nnnc2S[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)c(C)c1.
What is the InChIKey of (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is SSJQFBCNCCRQEN-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-12-4-6-16(13(2)10-12)25-20(22-23-24-25)29-14(3)19(26)21-15-5-7-17-18(11-15)28-9-8-27-17/h4-7,10-11,14H,8-9H2,1-3H3,(H,21,26)/t14-/m1/s1.
What are the key properties of (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 411.49 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 2485542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).