4-(1,3-benzodioxol-5-ylmethyl)-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)morpholine

C22H20N4O3S — CID 131671013

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)morpholine
SMILESc1csc(-c2ccc3c(C4CN(Cc5ccc6c(c5)OCO6)CCO4)nnn3c2)c1
InChIInChI=1S/C22H20N4O3S/c1-2-21(30-9-1)16-4-5-17-22(23-24-26(17)12-16)20-13-25(7-8-27-20)11-15-3-6-18-19(10-15)29-14-28-18/h1-6,9-10,12,20H,7-8,11,13-14H2
InChIKeyRWYGJXNPRQZQQT-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.76
Rot. Bonds4

About 4-(1,3-benzodioxol-5-ylmethyl)-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)morpholine

4-(1,3-benzodioxol-5-ylmethyl)-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)morpholine (PubChem CID 131671013) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)morpholine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)morpholine
PubChem CID131671013
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)morpholine
SMILESc1csc(-c2ccc3c(C4CN(Cc5ccc6c(c5)OCO6)CCO4)nnn3c2)c1
InChIInChI=1S/C22H20N4O3S/c1-2-21(30-9-1)16-4-5-17-22(23-24-26(17)12-16)20-13-25(7-8-27-20)11-15-3-6-18-19(10-15)29-14-28-18/h1-6,9-10,12,20H,7-8,11,13-14H2
InChIKeyRWYGJXNPRQZQQT-UHFFFAOYSA-N
XLogP3.76
TPSA61.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-2-(6-pyridin-3-yltriazolo[1,5-a]pyridin-3-yl)morpholine;bis(2,2,2-trifluoroacetic acid)
CID 155830800
4-[(4-methoxyphenyl)methyl]-2-[6-(4-methoxyphenyl)triazolo[1,5-a]pyridin-3-yl]morpholine
CID 131673621
4-(1,3-benzodioxol-5-ylmethyl)-2-(5-pyridin-4-ylimidazo[1,2-a]pyridin-2-yl)morpholine
CID 131673385
4-[(4-fluorophenyl)methyl]-2-[6-(4-methoxyphenyl)triazolo[1,5-a]pyridin-3-yl]morpholine
CID 131673620
2-[6-(4-methylphenyl)triazolo[1,5-a]pyridin-3-yl]-4-(1,3-thiazol-2-ylmethyl)morpholine;2,2,2-trifluoroacetic acid
CID 155825790
4-(furan-3-ylmethyl)-2-(6-phenyltriazolo[1,5-a]pyridin-3-yl)morpholine;2,2,2-trifluoroacetic acid
CID 155831144
4-[(6-methyl-2-pyridinyl)methyl]-2-(6-phenyltriazolo[1,5-a]pyridin-3-yl)morpholine
CID 131673601
1-(1,3-benzodioxol-5-ylmethyl)-4-(thiophen-2-ylmethyl)piperazine
CID 2838574
2-(6-phenyltriazolo[1,5-a]pyridin-3-yl)-4-(pyridin-2-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid)
CID 155834497
N-(2-amino-5-thiophen-2-ylphenyl)-1-(1,3-benzodioxol-5-ylmethyl)triazole-4-carboxamide
CID 59737393
(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(4,6-dimethylpyrimidin-2-yl)morpholine
CID 124947302
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazine
CID 53333704

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)morpholine?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)morpholine (CID 131671013) is 4-(1,3-benzodioxol-5-ylmethyl)-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)morpholine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)morpholine?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)morpholine is c1csc(-c2ccc3c(C4CN(Cc5ccc6c(c5)OCO6)CCO4)nnn3c2)c1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)morpholine?
The InChIKey is RWYGJXNPRQZQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-2-21(30-9-1)16-4-5-17-22(23-24-26(17)12-16)20-13-25(7-8-27-20)11-15-3-6-18-19(10-15)29-14-28-18/h1-6,9-10,12,20H,7-8,11,13-14H2.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)morpholine?
4-(1,3-benzodioxol-5-ylmethyl)-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)morpholine has a molecular weight of 420.49 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)morpholine is sourced from PubChem (CID 131671013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).