N,N-dicyclohexyl-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide

C23H31N5O3S — CID 1175723

IUPACN,N-dicyclohexyl-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccc2c(c1)OCCO2)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C23H31N5O3S/c29-22(27(17-7-3-1-4-8-17)18-9-5-2-6-10-18)16-32-23-24-25-26-28(23)19-11-12-20-21(15-19)31-14-13-30-20/h11-12,15,17-18H,1-10,13-14,16H2
InChIKeyHHVPHPHFNWPEID-UHFFFAOYSA-N
MW457.60 g/mol
LogP4.02
Rot. Bonds6

About N,N-dicyclohexyl-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide

N,N-dicyclohexyl-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 1175723) has the molecular formula C23H31N5O3S and a molecular weight of 457.60 g/mol. Its IUPAC name is N,N-dicyclohexyl-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN,N-dicyclohexyl-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide
PubChem CID1175723
Molecular FormulaC23H31N5O3S
Molecular Weight457.60 g/mol
Exact Mass457.21
IUPAC NameN,N-dicyclohexyl-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccc2c(c1)OCCO2)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C23H31N5O3S/c29-22(27(17-7-3-1-4-8-17)18-9-5-2-6-10-18)16-32-23-24-25-26-28(23)19-11-12-20-21(15-19)31-14-13-30-20/h11-12,15,17-18H,1-10,13-14,16H2
InChIKeyHHVPHPHFNWPEID-UHFFFAOYSA-N
XLogP4.02
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-cyclopentyl-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide
CID 1175747
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-(4-ethoxyphenyl)ethanone
CID 3438973
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-(2,5-dimethylphenyl)ethanone
CID 1452307
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 1175731
N-cyclohexyl-N-ethyl-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7713613
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide
CID 1175531
N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 43031744
1-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylpropyl]piperidine
CID 166217389
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-cyclohexyl-N-methylacetamide
CID 3931597
3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylazepan-2-one
CID 122137219
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 23905186
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 5173797

Frequently Asked Questions

What is the IUPAC name of N,N-dicyclohexyl-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N,N-dicyclohexyl-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide (CID 1175723) is N,N-dicyclohexyl-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N,N-dicyclohexyl-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N,N-dicyclohexyl-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide is O=C(CSc1nnnn1-c1ccc2c(c1)OCCO2)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of N,N-dicyclohexyl-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is HHVPHPHFNWPEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3S/c29-22(27(17-7-3-1-4-8-17)18-9-5-2-6-10-18)16-32-23-24-25-26-28(23)19-11-12-20-21(15-19)31-14-13-30-20/h11-12,15,17-18H,1-10,13-14,16H2.
What are the key properties of N,N-dicyclohexyl-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide?
N,N-dicyclohexyl-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 457.60 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dicyclohexyl-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 1175723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).