(1R,6R)-N-(1,3-benzodioxol-5-yl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide

C25H20N4O4S — CID 58595524

IUPAC(1R,6R)-N-(1,3-benzodioxol-5-yl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide
SMILESO=C1[C@H]2C3C[C@H](CN3C(=S)Nc3ccc4c(c3)OCO4)N2C(=O)N1c1cccc2ccccc12
InChIInChI=1S/C25H20N4O4S/c30-23-22-19-11-16(12-27(19)24(34)26-15-8-9-20-21(10-15)33-13-32-20)28(22)25(31)29(23)18-7-3-5-14-4-1-2-6-17(14)18/h1-10,16,19,22H,11-13H2,(H,26,34)/t16-,19?,22-/m1/s1
InChIKeyBRPMJOMCNXXFDE-ZDUIXAHXSA-N
MW472.53 g/mol
LogP3.56
Rot. Bonds2

About (1R,6R)-N-(1,3-benzodioxol-5-yl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide

(1R,6R)-N-(1,3-benzodioxol-5-yl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide (PubChem CID 58595524) has the molecular formula C25H20N4O4S and a molecular weight of 472.53 g/mol. Its IUPAC name is (1R,6R)-N-(1,3-benzodioxol-5-yl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide.

Molecular Properties

Compound Name(1R,6R)-N-(1,3-benzodioxol-5-yl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide
PubChem CID58595524
Molecular FormulaC25H20N4O4S
Molecular Weight472.53 g/mol
Exact Mass472.12
IUPAC Name(1R,6R)-N-(1,3-benzodioxol-5-yl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide
SMILESO=C1[C@H]2C3C[C@H](CN3C(=S)Nc3ccc4c(c3)OCO4)N2C(=O)N1c1cccc2ccccc12
InChIInChI=1S/C25H20N4O4S/c30-23-22-19-11-16(12-27(19)24(34)26-15-8-9-20-21(10-15)33-13-32-20)28(22)25(31)29(23)18-7-3-5-14-4-1-2-6-17(14)18/h1-10,16,19,22H,11-13H2,(H,26,34)/t16-,19?,22-/m1/s1
InChIKeyBRPMJOMCNXXFDE-ZDUIXAHXSA-N
XLogP3.56
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,6R)-N-(3,5-dimethoxyphenyl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
CID 58595627
(1S,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide
CID 91222780
N-(1,3-benzodioxol-5-yl)naphthalene-1-carboxamide
CID 1154201
(2S,6S)-N-(1,3-benzodioxol-5-yl)-2,6-dimethylmorpholine-4-carbothioamide
CID 971591
N-(1,3-benzodioxol-5-yl)-2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylacetamide
CID 9457994
N-(1,3-benzodioxol-5-yl)-5-naphthalen-1-ylpyrazolidine-3-carboxamide
CID 75605728
N-(1,3-benzodioxol-5-yl)-2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 5017270
N-(1,3-benzodioxol-5-yl)-4-phenylpiperazine-1-carbothioamide
CID 978175
N-(1,3-benzodioxol-5-yl)-2-(3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)acetamide
CID 43816330
N-(1,3-benzodioxol-5-yl)-3-[cyclopropyl(naphthalen-1-ylmethyl)amino]propanamide
CID 84568594
5-(1,3-benzodioxol-5-ylmethylidene)-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione
CID 1069769
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate
CID 7782801

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-N-(1,3-benzodioxol-5-yl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide?
The IUPAC name of (1R,6R)-N-(1,3-benzodioxol-5-yl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide (CID 58595524) is (1R,6R)-N-(1,3-benzodioxol-5-yl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide.
What is the SMILES notation for (1R,6R)-N-(1,3-benzodioxol-5-yl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide?
The canonical SMILES for (1R,6R)-N-(1,3-benzodioxol-5-yl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide is O=C1[C@H]2C3C[C@H](CN3C(=S)Nc3ccc4c(c3)OCO4)N2C(=O)N1c1cccc2ccccc12.
What is the InChIKey of (1R,6R)-N-(1,3-benzodioxol-5-yl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide?
The InChIKey is BRPMJOMCNXXFDE-ZDUIXAHXSA-N. The full InChI is InChI=1S/C25H20N4O4S/c30-23-22-19-11-16(12-27(19)24(34)26-15-8-9-20-21(10-15)33-13-32-20)28(22)25(31)29(23)18-7-3-5-14-4-1-2-6-17(14)18/h1-10,16,19,22H,11-13H2,(H,26,34)/t16-,19?,22-/m1/s1.
What are the key properties of (1R,6R)-N-(1,3-benzodioxol-5-yl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide?
(1R,6R)-N-(1,3-benzodioxol-5-yl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide has a molecular weight of 472.53 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-N-(1,3-benzodioxol-5-yl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide is sourced from PubChem (CID 58595524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).