N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C22H21N5O2S — CID 18460253

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESc1cnn(-c2nc(NCCc3ccc4c(c3)OCO4)c3c4c(sc3n2)CCCC4)c1
InChIInChI=1S/C22H21N5O2S/c1-2-5-18-15(4-1)19-20(25-22(26-21(19)30-18)27-11-3-9-24-27)23-10-8-14-6-7-16-17(12-14)29-13-28-16/h3,6-7,9,11-12H,1-2,4-5,8,10,13H2,(H,23,25,26)
InChIKeyXONQGRZDQRAGAA-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.14
Rot. Bonds5

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 18460253) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID18460253
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESc1cnn(-c2nc(NCCc3ccc4c(c3)OCO4)c3c4c(sc3n2)CCCC4)c1
InChIInChI=1S/C22H21N5O2S/c1-2-5-18-15(4-1)19-20(25-22(26-21(19)30-18)27-11-3-9-24-27)23-10-8-14-6-7-16-17(12-14)29-13-28-16/h3,6-7,9,11-12H,1-2,4-5,8,10,13H2,(H,23,25,26)
InChIKeyXONQGRZDQRAGAA-UHFFFAOYSA-N
XLogP4.14
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 18460253) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is c1cnn(-c2nc(NCCc3ccc4c(c3)OCO4)c3c4c(sc3n2)CCCC4)c1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is XONQGRZDQRAGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-2-5-18-15(4-1)19-20(25-22(26-21(19)30-18)27-11-3-9-24-27)23-10-8-14-6-7-16-17(12-14)29-13-28-16/h3,6-7,9,11-12H,1-2,4-5,8,10,13H2,(H,23,25,26).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 419.51 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18460253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).