(3S)-N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C22H22N3O3S+ — CID 8012341

IUPAC(3S)-N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1nc2c(s1)C[NH+](Cc1ccccc1)CC2)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C22H21N3O3S/c26-21(19-14-27-17-8-4-5-9-18(17)28-19)24-22-23-16-10-11-25(13-20(16)29-22)12-15-6-2-1-3-7-15/h1-9,19H,10-14H2,(H,23,24,26)/p+1/t19-/m0/s1
InChIKeyMEUJDRWRFVGNGQ-IBGZPJMESA-O
MW408.50 g/mol
LogP2.06
Rot. Bonds4

About (3S)-N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 8012341) has the molecular formula C22H22N3O3S+ and a molecular weight of 408.50 g/mol. Its IUPAC name is (3S)-N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID8012341
Molecular FormulaC22H22N3O3S+
Molecular Weight408.50 g/mol
Exact Mass408.14
IUPAC Name(3S)-N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1nc2c(s1)C[NH+](Cc1ccccc1)CC2)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C22H21N3O3S/c26-21(19-14-27-17-8-4-5-9-18(17)28-19)24-22-23-16-10-11-25(13-20(16)29-22)12-15-6-2-1-3-7-15/h1-9,19H,10-14H2,(H,23,24,26)/p+1/t19-/m0/s1
InChIKeyMEUJDRWRFVGNGQ-IBGZPJMESA-O
XLogP2.06
TPSA64.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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Related Compounds

N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 16582666
N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2-methylbenzamide
CID 8550745
N-[3-[(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)amino]-3-oxopropyl]benzamide
CID 2682986
N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-4-[cyclohexyl(methyl)sulfamoyl]benzamide
CID 26841267
2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 7096393
(3R)-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9049885
N-(1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2950293
N-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43836859
(3R)-N-(2-benzylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2408250
(3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 731658
2-methylpropyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 108797623
(3S)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 716830

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 8012341) is (3S)-N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1nc2c(s1)C[NH+](Cc1ccccc1)CC2)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is MEUJDRWRFVGNGQ-IBGZPJMESA-O. The full InChI is InChI=1S/C22H21N3O3S/c26-21(19-14-27-17-8-4-5-9-18(17)28-19)24-22-23-16-10-11-25(13-20(16)29-22)12-15-6-2-1-3-7-15/h1-9,19H,10-14H2,(H,23,24,26)/p+1/t19-/m0/s1.
What are the key properties of (3S)-N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 408.50 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 8012341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).