N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C17H19N3O3S — CID 72842732

IUPACN-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NCc1csc(N2CCCC2)n1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H19N3O3S/c21-16(12-3-4-14-15(9-12)23-8-7-22-14)18-10-13-11-24-17(19-13)20-5-1-2-6-20/h3-4,9,11H,1-2,5-8,10H2,(H,18,21)
InChIKeyQHVJOWQECLXZNB-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.44
Rot. Bonds4

About N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 72842732) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID72842732
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC NameN-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NCc1csc(N2CCCC2)n1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H19N3O3S/c21-16(12-3-4-14-15(9-12)23-8-7-22-14)18-10-13-11-24-17(19-13)20-5-1-2-6-20/h3-4,9,11H,1-2,5-8,10H2,(H,18,21)
InChIKeyQHVJOWQECLXZNB-UHFFFAOYSA-N
XLogP2.44
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 47044607
3,4-dimethyl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]benzamide
CID 110398045
N-(1,3-benzodioxol-5-ylmethyl)-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide
CID 20889588
2-ethyl-6-oxo-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-1H-pyridine-4-carboxamide
CID 74231803
4-bromo-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]benzamide
CID 110398036
5-acetyl-N-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]thiophene-2-carboxamide
CID 91768510
N'-(1,3-benzodioxole-5-carbonyl)-2-morpholin-4-yl-1,3-thiazole-4-carbohydrazide
CID 18120599
N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 718621
2-[4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]triazol-1-yl]acetic acid
CID 120698505
3-methyl-N-[2-(2-piperidin-1-yl-1,3-thiazol-4-yl)ethyl]benzamide
CID 110398163
(3R)-6-methoxy-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97120936
N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-[1,2]oxazolo[3,4-b]pyridine-3-carboxamide
CID 138807113

Frequently Asked Questions

What is the IUPAC name of N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 72842732) is N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(NCc1csc(N2CCCC2)n1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is QHVJOWQECLXZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c21-16(12-3-4-14-15(9-12)23-8-7-22-14)18-10-13-11-24-17(19-13)20-5-1-2-6-20/h3-4,9,11H,1-2,5-8,10H2,(H,18,21).
What are the key properties of N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 345.42 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 72842732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).