N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C19H21NO4S — CID 99930542

IUPACN-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(c1ccc2c(c1)OCCO2)N(Cc1ccsc1)C[C@@H]1CCCO1
InChIInChI=1S/C19H21NO4S/c21-19(15-3-4-17-18(10-15)24-8-7-23-17)20(11-14-5-9-25-13-14)12-16-2-1-6-22-16/h3-5,9-10,13,16H,1-2,6-8,11-12H2/t16-/m0/s1
InChIKeyFYIGAKRPHIKCSX-INIZCTEOSA-N
MW359.45 g/mol
LogP3.34
Rot. Bonds5

About N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 99930542) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID99930542
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC NameN-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(c1ccc2c(c1)OCCO2)N(Cc1ccsc1)C[C@@H]1CCCO1
InChIInChI=1S/C19H21NO4S/c21-19(15-3-4-17-18(10-15)24-8-7-23-17)20(11-14-5-9-25-13-14)12-16-2-1-6-22-16/h3-5,9-10,13,16H,1-2,6-8,11-12H2/t16-/m0/s1
InChIKeyFYIGAKRPHIKCSX-INIZCTEOSA-N
XLogP3.34
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 55360775
N-[[(2S)-oxolan-2-yl]methyl]-4-(tetrazol-1-yl)-N-(thiophen-3-ylmethyl)benzamide
CID 99940406
N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 95287975
N-[[(2S)-oxolan-2-yl]methyl]-5-propan-2-yl-N-(thiophen-3-ylmethyl)-1,2-oxazole-3-carboxamide
CID 95146887
6-oxo-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1H-pyridine-2-carboxamide
CID 50981472
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 40986603
1,3-dimethyl-2,6-dioxo-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)pyrimidine-4-carboxamide
CID 72921658
1-[[(2S)-oxolan-2-yl]methyl]-3-(2-pyridin-4-ylethyl)-1-(thiophen-3-ylmethyl)urea
CID 126450055
N-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-N-(thiophen-3-ylmethyl)-1H-pyrazole-4-carboxamide
CID 97186747
4-acetamido-N-[[(2R)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]benzamide
CID 42448796
3-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)urea
CID 126453947
3-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-3-ylmethyl)urea
CID 119074829

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 99930542) is N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(c1ccc2c(c1)OCCO2)N(Cc1ccsc1)C[C@@H]1CCCO1.
What is the InChIKey of N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is FYIGAKRPHIKCSX-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21NO4S/c21-19(15-3-4-17-18(10-15)24-8-7-23-17)20(11-14-5-9-25-13-14)12-16-2-1-6-22-16/h3-5,9-10,13,16H,1-2,6-8,11-12H2/t16-/m0/s1.
What are the key properties of N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 359.45 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 99930542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).