(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide

C18H17N5O3S — CID 2621201

IUPAC(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
SMILESC[C@@H](Sc1nnnn1-c1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H17N5O3S/c1-12(27-18-20-21-22-23(18)14-5-3-2-4-6-14)17(24)19-13-7-8-15-16(11-13)26-10-9-25-15/h2-8,11-12H,9-10H2,1H3,(H,19,24)/t12-/m1/s1
InChIKeyKRMUOFGNJKZJFP-GFCCVEGCSA-N
MW383.43 g/mol
LogP2.55
Rot. Bonds5

About (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide

(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide (PubChem CID 2621201) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
PubChem CID2621201
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC Name(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
SMILESC[C@@H](Sc1nnnn1-c1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H17N5O3S/c1-12(27-18-20-21-22-23(18)14-5-3-2-4-6-14)17(24)19-13-7-8-15-16(11-13)26-10-9-25-15/h2-8,11-12H,9-10H2,1H3,(H,19,24)/t12-/m1/s1
InChIKeyKRMUOFGNJKZJFP-GFCCVEGCSA-N
XLogP2.55
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 2610229
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2485542
(2S)-N-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 2621223
(2R)-N-naphthalen-2-yl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 7762411
N-(3-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 46619617
(2S)-N-(4-bromophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 7762355
(2S)-N-(3-chloro-4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 9274422
N-(3-chloro-4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 51233864
N-(4-phenoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 3574174
(2S)-N-(4-phenoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 2586128
(2R)-N-(1,3-benzodioxol-5-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2613940
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide?
The IUPAC name of (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide (CID 2621201) is (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide.
What is the SMILES notation for (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide?
The canonical SMILES for (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide is C[C@@H](Sc1nnnn1-c1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide?
The InChIKey is KRMUOFGNJKZJFP-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H17N5O3S/c1-12(27-18-20-21-22-23(18)14-5-3-2-4-6-14)17(24)19-13-7-8-15-16(11-13)26-10-9-25-15/h2-8,11-12H,9-10H2,1H3,(H,19,24)/t12-/m1/s1.
What are the key properties of (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide?
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide has a molecular weight of 383.43 g/mol, XLogP of 2.55, 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-phenyltetrazol-5-yl)sulfanylpropanamide is sourced from PubChem (CID 2621201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).