N-(1,3-benzodioxol-5-ylmethyl)-2-(1,2,4-triazol-1-yl)-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C20H20N6O2S — CID 11361824

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(1,2,4-triazol-1-yl)-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESc1ncn(-c2nc(NCc3ccc4c(c3)OCO4)c3c(n2)SC2CCCCC32)n1
InChIInChI=1S/C20H20N6O2S/c1-2-4-16-13(3-1)17-18(22-8-12-5-6-14-15(7-12)28-11-27-14)24-20(25-19(17)29-16)26-10-21-9-23-26/h5-7,9-10,13,16H,1-4,8,11H2,(H,22,24,25)
InChIKeyDXODVFKTNUCQCJ-UHFFFAOYSA-N
MW408.49 g/mol
LogP3.53
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-2-(1,2,4-triazol-1-yl)-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

N-(1,3-benzodioxol-5-ylmethyl)-2-(1,2,4-triazol-1-yl)-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 11361824) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(1,2,4-triazol-1-yl)-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(1,2,4-triazol-1-yl)-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID11361824
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(1,2,4-triazol-1-yl)-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESc1ncn(-c2nc(NCc3ccc4c(c3)OCO4)c3c(n2)SC2CCCCC32)n1
InChIInChI=1S/C20H20N6O2S/c1-2-4-16-13(3-1)17-18(22-8-12-5-6-14-15(7-12)28-11-27-14)24-20(25-19(17)29-16)26-10-21-9-23-26/h5-7,9-10,13,16H,1-4,8,11H2,(H,22,24,25)
InChIKeyDXODVFKTNUCQCJ-UHFFFAOYSA-N
XLogP3.53
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(1,3-benzodioxol-5-ylmethyl)-2-(1,2,4-triazol-1-yl)-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-morpholin-4-yl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 11464469
N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-methyl-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine
CID 18460200
N-(1,3-benzodioxol-5-ylmethyl)-3,5,6-trichloropyridin-2-amine
CID 102751013
N-(1,3-benzodioxol-5-ylmethyl)-2-methylpyrazolo[4,3-g]quinazolin-5-amine
CID 20953887
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(4-imidazol-1-yl-6-methyl-1,3,5-triazin-2-yl)azepane-1-carboxamide;N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]piperidine-1-carboxamide
CID 162143467
1-[4-(1,3-benzodioxol-5-ylmethylamino)-5-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 15840510
N-(1,3-benzodioxol-5-ylmethyl)-2-imidazol-1-yl-5-(5-methylthiophen-2-yl)pyrimidin-4-amine
CID 22402328
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclohexylpyrimidine-4,6-diamine
CID 112856206
N-(1,3-benzodioxol-5-ylmethyl)-2,3,4,5-tetrahydropyridin-6-amine
CID 79508059
N-(1,3-benzodioxol-5-ylmethyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 110874951
N-(1,3-benzodioxol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine
CID 10448853
N-(1,3-benzodioxol-5-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 53192864

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(1,2,4-triazol-1-yl)-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(1,2,4-triazol-1-yl)-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 11361824) is N-(1,3-benzodioxol-5-ylmethyl)-2-(1,2,4-triazol-1-yl)-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(1,2,4-triazol-1-yl)-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(1,2,4-triazol-1-yl)-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is c1ncn(-c2nc(NCc3ccc4c(c3)OCO4)c3c(n2)SC2CCCCC32)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(1,2,4-triazol-1-yl)-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is DXODVFKTNUCQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S/c1-2-4-16-13(3-1)17-18(22-8-12-5-6-14-15(7-12)28-11-27-14)24-20(25-19(17)29-16)26-10-21-9-23-26/h5-7,9-10,13,16H,1-4,8,11H2,(H,22,24,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(1,2,4-triazol-1-yl)-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-(1,3-benzodioxol-5-ylmethyl)-2-(1,2,4-triazol-1-yl)-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 408.49 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(1,2,4-triazol-1-yl)-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 11361824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).