1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone

C16H19N5O3S2 — CID 90630538

IUPAC1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCn1nnnc1SCC(=O)N1CCSC(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H19N5O3S2/c1-20-16(17-18-19-20)26-9-15(22)21-5-4-14(25-7-6-21)11-2-3-12-13(8-11)24-10-23-12/h2-3,8,14H,4-7,9-10H2,1H3
InChIKeyBDGPPVRTQLCXFM-UHFFFAOYSA-N
MW393.49 g/mol
LogP1.74
Rot. Bonds4

About 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone

1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone (PubChem CID 90630538) has the molecular formula C16H19N5O3S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
PubChem CID90630538
Molecular FormulaC16H19N5O3S2
Molecular Weight393.49 g/mol
Exact Mass393.09
IUPAC Name1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCn1nnnc1SCC(=O)N1CCSC(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H19N5O3S2/c1-20-16(17-18-19-20)26-9-15(22)21-5-4-14(25-7-6-21)11-2-3-12-13(8-11)24-10-23-12/h2-3,8,14H,4-7,9-10H2,1H3
InChIKeyBDGPPVRTQLCXFM-UHFFFAOYSA-N
XLogP1.74
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]propan-1-one
CID 90630573
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-3,3-diphenylpropan-1-one
CID 121163684
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone
CID 90630676
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone
CID 90630778
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 9405382
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-pyridin-3-yloxyethanone
CID 90630535
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(3,4-dimethoxyphenyl)methanone
CID 90630612
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 1081020
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(3,5-dimethoxyphenyl)methanone
CID 90630614
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanone
CID 90630733
5-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one
CID 90630525
7-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90630917

Frequently Asked Questions

What is the IUPAC name of 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone (CID 90630538) is 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone is Cn1nnnc1SCC(=O)N1CCSC(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The InChIKey is BDGPPVRTQLCXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3S2/c1-20-16(17-18-19-20)26-9-15(22)21-5-4-14(25-7-6-21)11-2-3-12-13(8-11)24-10-23-12/h2-3,8,14H,4-7,9-10H2,1H3.
What are the key properties of 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone has a molecular weight of 393.49 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 90630538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).