(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

C26H22N4O4S — CID 91222780

IUPAC(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
SMILESO=c1n(-c2cccc3ccccc23)c(O)c2n1[C@H]1C[C@@H]2N(C(=S)NCc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C26H22N4O4S/c31-24-23-20-11-17(13-28(20)25(35)27-12-15-8-9-21-22(10-15)34-14-33-21)29(23)26(32)30(24)19-7-3-5-16-4-1-2-6-18(16)19/h1-10,17,20,31H,11-14H2,(H,27,35)/t17-,20-/m0/s1
InChIKeyBTMMPNDVPBOQCN-PXNSSMCTSA-N
MW486.55 g/mol
LogP3.60
Rot. Bonds3

About (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

(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 (PubChem CID 91222780) has the molecular formula C26H22N4O4S and a molecular weight of 486.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91222780
Molecular FormulaC26H22N4O4S
Molecular Weight486.55 g/mol
Exact Mass486.14
IUPAC Name(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
SMILESO=c1n(-c2cccc3ccccc23)c(O)c2n1[C@H]1C[C@@H]2N(C(=S)NCc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C26H22N4O4S/c31-24-23-20-11-17(13-28(20)25(35)27-12-15-8-9-21-22(10-15)34-14-33-21)29(23)26(32)30(24)19-7-3-5-16-4-1-2-6-18(16)19/h1-10,17,20,31H,11-14H2,(H,27,35)/t17-,20-/m0/s1
InChIKeyBTMMPNDVPBOQCN-PXNSSMCTSA-N
XLogP3.60
TPSA80.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 90950122
(4-methoxyphenyl) 5-hydroxy-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
CID 91395737
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-oxoisoquinolin-2-yl)acetamide
CID 7284123
N-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1-carbothioamide
CID 43384686
(1R)-1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide
CID 58717168
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-1-carbothioamide
CID 7941796
(1S,7S)-5-hydroxy-4-(4-nitronaphthalen-1-yl)-8-(1,2-oxazole-5-carbonyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 90911444
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CID 8626881
2-[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperazin-1-yl]-N-methyl-N-phenylacetamide
CID 74227686
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CID 143498202
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-2-phenyl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl)acetamide
CID 73340696
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(1,3-benzodioxol-5-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide
CID 16833443

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=c1n(-c2cccc3ccccc23)c(O)c2n1[C@H]1C[C@@H]2N(C(=S)NCc2ccc3c(c2)OCO3)C1.
What is the InChIKey of (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?
The InChIKey is BTMMPNDVPBOQCN-PXNSSMCTSA-N. The full InChI is InChI=1S/C26H22N4O4S/c31-24-23-20-11-17(13-28(20)25(35)27-12-15-8-9-21-22(10-15)34-14-33-21)29(23)26(32)30(24)19-7-3-5-16-4-1-2-6-18(16)19/h1-10,17,20,31H,11-14H2,(H,27,35)/t17-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 486.55 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91222780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).