6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-methylpyrazol-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridin-3-amine

C22H21N5O2S — CID 91800659

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-methylpyrazol-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridin-3-amine
SMILESCc1ncsc1CNc1cnc(-c2ccc3c(c2)OCCO3)c(-c2cnn(C)c2)c1
InChIInChI=1S/C22H21N5O2S/c1-14-21(30-13-25-14)11-23-17-8-18(16-9-26-27(2)12-16)22(24-10-17)15-3-4-19-20(7-15)29-6-5-28-19/h3-4,7-10,12-13,23H,5-6,11H2,1-2H3
InChIKeyKJNMBGYKPSXCFI-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.30
Rot. Bonds5

About 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-methylpyrazol-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridin-3-amine

6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-methylpyrazol-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridin-3-amine (PubChem CID 91800659) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-methylpyrazol-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridin-3-amine.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-methylpyrazol-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridin-3-amine
PubChem CID91800659
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-methylpyrazol-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridin-3-amine
SMILESCc1ncsc1CNc1cnc(-c2ccc3c(c2)OCCO3)c(-c2cnn(C)c2)c1
InChIInChI=1S/C22H21N5O2S/c1-14-21(30-13-25-14)11-23-17-8-18(16-9-26-27(2)12-16)22(24-10-17)15-3-4-19-20(7-15)29-6-5-28-19/h3-4,7-10,12-13,23H,5-6,11H2,1-2H3
InChIKeyKJNMBGYKPSXCFI-UHFFFAOYSA-N
XLogP4.30
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 ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-methylpyrazol-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-methylpyrazol-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridin-3-amine?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-methylpyrazol-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridin-3-amine (CID 91800659) is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-methylpyrazol-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridin-3-amine.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-methylpyrazol-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridin-3-amine?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-methylpyrazol-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridin-3-amine is Cc1ncsc1CNc1cnc(-c2ccc3c(c2)OCCO3)c(-c2cnn(C)c2)c1.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-methylpyrazol-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridin-3-amine?
The InChIKey is KJNMBGYKPSXCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-14-21(30-13-25-14)11-23-17-8-18(16-9-26-27(2)12-16)22(24-10-17)15-3-4-19-20(7-15)29-6-5-28-19/h3-4,7-10,12-13,23H,5-6,11H2,1-2H3.
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-methylpyrazol-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridin-3-amine?
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-methylpyrazol-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridin-3-amine has a molecular weight of 419.51 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-methylpyrazol-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridin-3-amine is sourced from PubChem (CID 91800659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).