N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[2-(tetrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide

C20H25N7O3S — CID 4689946

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[2-(tetrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide
SMILESO=C(Cn1cnnn1)N1CCC2(CC1)CCN(C(=S)Nc1ccc3c(c1)OCCO3)C2
InChIInChI=1S/C20H25N7O3S/c28-18(12-27-14-21-23-24-27)25-6-3-20(4-7-25)5-8-26(13-20)19(31)22-15-1-2-16-17(11-15)30-10-9-29-16/h1-2,11,14H,3-10,12-13H2,(H,22,31)
InChIKeyOQWPNMUDHLUIKB-UHFFFAOYSA-N
MW443.53 g/mol
LogP1.16
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[2-(tetrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[2-(tetrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide (PubChem CID 4689946) has the molecular formula C20H25N7O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[2-(tetrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[2-(tetrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide
PubChem CID4689946
Molecular FormulaC20H25N7O3S
Molecular Weight443.53 g/mol
Exact Mass443.17
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[2-(tetrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide
SMILESO=C(Cn1cnnn1)N1CCC2(CC1)CCN(C(=S)Nc1ccc3c(c1)OCCO3)C2
InChIInChI=1S/C20H25N7O3S/c28-18(12-27-14-21-23-24-27)25-6-3-20(4-7-25)5-8-26(13-20)19(31)22-15-1-2-16-17(11-15)30-10-9-29-16/h1-2,11,14H,3-10,12-13H2,(H,22,31)
InChIKeyOQWPNMUDHLUIKB-UHFFFAOYSA-N
XLogP1.16
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[2-(tetrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[2-(tetrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide (CID 4689946) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[2-(tetrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[2-(tetrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[2-(tetrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide is O=C(Cn1cnnn1)N1CCC2(CC1)CCN(C(=S)Nc1ccc3c(c1)OCCO3)C2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[2-(tetrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide?
The InChIKey is OQWPNMUDHLUIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O3S/c28-18(12-27-14-21-23-24-27)25-6-3-20(4-7-25)5-8-26(13-20)19(31)22-15-1-2-16-17(11-15)30-10-9-29-16/h1-2,11,14H,3-10,12-13H2,(H,22,31).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[2-(tetrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[2-(tetrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide has a molecular weight of 443.53 g/mol, XLogP of 1.16, 3 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)-8-[2-(tetrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide is sourced from PubChem (CID 4689946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).