(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-phenyltetrazol-2-yl)propanamide

C18H17N5O3 — CID 1149424

IUPAC(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-phenyltetrazol-2-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)n1nnc(-c2ccccc2)n1
InChIInChI=1S/C18H17N5O3/c1-12(23-21-17(20-22-23)13-5-3-2-4-6-13)18(24)19-14-7-8-15-16(11-14)26-10-9-25-15/h2-8,11-12H,9-10H2,1H3,(H,19,24)/t12-/m0/s1
InChIKeyLHBZGUKAEYXQSX-LBPRGKRZSA-N
MW351.37 g/mol
LogP2.31
Rot. Bonds4

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

(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-phenyltetrazol-2-yl)propanamide (PubChem CID 1149424) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-phenyltetrazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-phenyltetrazol-2-yl)propanamide
PubChem CID1149424
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-phenyltetrazol-2-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)n1nnc(-c2ccccc2)n1
InChIInChI=1S/C18H17N5O3/c1-12(23-21-17(20-22-23)13-5-3-2-4-6-13)18(24)19-14-7-8-15-16(11-14)26-10-9-25-15/h2-8,11-12H,9-10H2,1H3,(H,19,24)/t12-/m0/s1
InChIKeyLHBZGUKAEYXQSX-LBPRGKRZSA-N
XLogP2.31
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(3-fluorophenyl)tetrazol-2-yl]propanamide
CID 43024305
N-[3-(hydroxymethyl)phenyl]-2-(5-phenyltetrazol-2-yl)propanamide
CID 111487110
N-(2-methylphenyl)-2-(5-phenyltetrazol-2-yl)propanamide
CID 84602572
(2R)-N-(1-tert-butylpyrazol-4-yl)-2-(5-phenyltetrazol-2-yl)propanamide
CID 96560248
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 3119946
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(3,4-difluorophenyl)propanamide
CID 46583110
(2R)-2-[5-(3-methoxyphenyl)tetrazol-2-yl]-N-(4-phenoxyphenyl)propanamide
CID 40811476
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-phenylbenzoate
CID 7749710
1-morpholin-4-yl-2-(5-phenyltetrazol-2-yl)propan-1-one
CID 84602533
2-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 51167641
(2R)-N-(4-acetamidophenyl)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanamide
CID 7588720
cis-(1R,3S)-3-[2-(5-phenyltetrazol-2-yl)propanoylamino]cyclopentane-1-carboxylic acid
CID 120678868

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-phenyltetrazol-2-yl)propanamide?
The IUPAC name of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-phenyltetrazol-2-yl)propanamide (CID 1149424) is (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-phenyltetrazol-2-yl)propanamide.
What is the SMILES notation for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-phenyltetrazol-2-yl)propanamide?
The canonical SMILES for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-phenyltetrazol-2-yl)propanamide is C[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)n1nnc(-c2ccccc2)n1.
What is the InChIKey of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-phenyltetrazol-2-yl)propanamide?
The InChIKey is LHBZGUKAEYXQSX-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-12(23-21-17(20-22-23)13-5-3-2-4-6-13)18(24)19-14-7-8-15-16(11-14)26-10-9-25-15/h2-8,11-12H,9-10H2,1H3,(H,19,24)/t12-/m0/s1.
What are the key properties of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-phenyltetrazol-2-yl)propanamide?
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-phenyltetrazol-2-yl)propanamide has a molecular weight of 351.37 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-phenyltetrazol-2-yl)propanamide is sourced from PubChem (CID 1149424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).