N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-phenyltetrazol-5-yl)piperidine-4-carboxamide

C21H22N6O3 — CID 644879

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-phenyltetrazol-5-yl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)C1CCN(c2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C21H22N6O3/c28-20(22-16-6-7-18-19(14-16)30-13-12-29-18)15-8-10-26(11-9-15)21-23-24-25-27(21)17-4-2-1-3-5-17/h1-7,14-15H,8-13H2,(H,22,28)
InChIKeyPFDCGJTZRIHSPJ-UHFFFAOYSA-N
MW406.45 g/mol
LogP2.29
Rot. Bonds4

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-phenyltetrazol-5-yl)piperidine-4-carboxamide (PubChem CID 644879) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-phenyltetrazol-5-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-phenyltetrazol-5-yl)piperidine-4-carboxamide
PubChem CID644879
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-phenyltetrazol-5-yl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)C1CCN(c2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C21H22N6O3/c28-20(22-16-6-7-18-19(14-16)30-13-12-29-18)15-8-10-26(11-9-15)21-23-24-25-27(21)17-4-2-1-3-5-17/h1-7,14-15H,8-13H2,(H,22,28)
InChIKeyPFDCGJTZRIHSPJ-UHFFFAOYSA-N
XLogP2.29
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-(3,4-dimethoxyphenyl)-5-tetrazolyl]thio]acetamide
CID 645218
2-[1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-1H-tetrazol-5-ylsulfanyl]-1-[4-(4-methoxy-phenyl)-piperazin-1-yl]-ethanone
CID 655703
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[1-(3-methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide
CID 1075028
N-[4-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]propanamide
CID 1175754
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2618650
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2621219
3-[1-[cyclopropyl-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360313
2-[1-(2,4-difluorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 1026919
3-[1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360315
8-[1-[1-(2,3-Dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-3-phenylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360778
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[1-(2-fluorophenyl)-1H-tetrazol-5-yl]sulfanyl}acetamide
CID 1139869
2-(1-Benzyl-1H-tetrazol-5-ylsulfanyl)-N-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-acetamide
CID 646674

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-phenyltetrazol-5-yl)piperidine-4-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-phenyltetrazol-5-yl)piperidine-4-carboxamide (CID 644879) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-phenyltetrazol-5-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-phenyltetrazol-5-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-phenyltetrazol-5-yl)piperidine-4-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)C1CCN(c2nnnn2-c2ccccc2)CC1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-phenyltetrazol-5-yl)piperidine-4-carboxamide?
The InChIKey is PFDCGJTZRIHSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c28-20(22-16-6-7-18-19(14-16)30-13-12-29-18)15-8-10-26(11-9-15)21-23-24-25-27(21)17-4-2-1-3-5-17/h1-7,14-15H,8-13H2,(H,22,28).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-phenyltetrazol-5-yl)piperidine-4-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-phenyltetrazol-5-yl)piperidine-4-carboxamide has a molecular weight of 406.45 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-phenyltetrazol-5-yl)piperidine-4-carboxamide is sourced from PubChem (CID 644879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).