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

C19H19N5O4S — CID 2613940

IUPAC(2R)-N-(1,3-benzodioxol-5-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCCOc1ccccc1-n1nnnc1S[C@H](C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H19N5O4S/c1-3-26-15-7-5-4-6-14(15)24-19(21-22-23-24)29-12(2)18(25)20-13-8-9-16-17(10-13)28-11-27-16/h4-10,12H,3,11H2,1-2H3,(H,20,25)/t12-/m1/s1
InChIKeyCJLKFHIYVICXQO-GFCCVEGCSA-N
MW413.46 g/mol
LogP2.91
Rot. Bonds7

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

(2R)-N-(1,3-benzodioxol-5-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide (PubChem CID 2613940) has the molecular formula C19H19N5O4S and a molecular weight of 413.46 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-5-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzodioxol-5-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
PubChem CID2613940
Molecular FormulaC19H19N5O4S
Molecular Weight413.46 g/mol
Exact Mass413.12
IUPAC Name(2R)-N-(1,3-benzodioxol-5-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCCOc1ccccc1-n1nnnc1S[C@H](C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H19N5O4S/c1-3-26-15-7-5-4-6-14(15)24-19(21-22-23-24)29-12(2)18(25)20-13-8-9-16-17(10-13)28-11-27-16/h4-10,12H,3,11H2,1-2H3,(H,20,25)/t12-/m1/s1
InChIKeyCJLKFHIYVICXQO-GFCCVEGCSA-N
XLogP2.91
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-N-(3-acetylphenyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2613776
(2S)-N-(1,3-benzodioxol-5-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2439020
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 43026065
N-carbamoyl-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 4579692
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 2621201
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)propanamide
CID 51234640
N-(2-chloro-4-fluorophenyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 16537001
(2R)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)propanamide
CID 26297793
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41008759
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-prop-2-enylpropanamide
CID 46642387
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2485542
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzodioxol-5-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of (2R)-N-(1,3-benzodioxol-5-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide (CID 2613940) is (2R)-N-(1,3-benzodioxol-5-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for (2R)-N-(1,3-benzodioxol-5-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for (2R)-N-(1,3-benzodioxol-5-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide is CCOc1ccccc1-n1nnnc1S[C@H](C)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-N-(1,3-benzodioxol-5-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is CJLKFHIYVICXQO-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H19N5O4S/c1-3-26-15-7-5-4-6-14(15)24-19(21-22-23-24)29-12(2)18(25)20-13-8-9-16-17(10-13)28-11-27-16/h4-10,12H,3,11H2,1-2H3,(H,20,25)/t12-/m1/s1.
What are the key properties of (2R)-N-(1,3-benzodioxol-5-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide?
(2R)-N-(1,3-benzodioxol-5-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 413.46 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,3-benzodioxol-5-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 2613940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).