N-[4-pyridin-3-yl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C22H22N4O3S — CID 162660004

IUPACN-[4-pyridin-3-yl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1nc(-c2cccnc2)c(CN2CCCC2)s1)C1COc2ccccc2O1
InChIInChI=1S/C22H22N4O3S/c27-21(18-14-28-16-7-1-2-8-17(16)29-18)25-22-24-20(15-6-5-9-23-12-15)19(30-22)13-26-10-3-4-11-26/h1-2,5-9,12,18H,3-4,10-11,13-14H2,(H,24,25,27)
InChIKeyGROMWPXQTIIZFN-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.58
Rot. Bonds5

About N-[4-pyridin-3-yl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[4-pyridin-3-yl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 162660004) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-[4-pyridin-3-yl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[4-pyridin-3-yl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID162660004
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC NameN-[4-pyridin-3-yl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1nc(-c2cccnc2)c(CN2CCCC2)s1)C1COc2ccccc2O1
InChIInChI=1S/C22H22N4O3S/c27-21(18-14-28-16-7-1-2-8-17(16)29-18)25-22-24-20(15-6-5-9-23-12-15)19(30-22)13-26-10-3-4-11-26/h1-2,5-9,12,18H,3-4,10-11,13-14H2,(H,24,25,27)
InChIKeyGROMWPXQTIIZFN-UHFFFAOYSA-N
XLogP3.58
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-pyridin-3-yl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[4-pyridin-3-yl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 162660004) is N-[4-pyridin-3-yl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[4-pyridin-3-yl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[4-pyridin-3-yl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1nc(-c2cccnc2)c(CN2CCCC2)s1)C1COc2ccccc2O1.
What is the InChIKey of N-[4-pyridin-3-yl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is GROMWPXQTIIZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c27-21(18-14-28-16-7-1-2-8-17(16)29-18)25-22-24-20(15-6-5-9-23-12-15)19(30-22)13-26-10-3-4-11-26/h1-2,5-9,12,18H,3-4,10-11,13-14H2,(H,24,25,27).
What are the key properties of N-[4-pyridin-3-yl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[4-pyridin-3-yl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-pyridin-3-yl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 162660004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).