5-[1-(4-methylphenyl)sulfonylindol-4-yl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidine-2-carbaldehyde

C25H21N5O4S2 — CID 58234963

IUPAC5-[1-(4-methylphenyl)sulfonylindol-4-yl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidine-2-carbaldehyde
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4nc(N5CCOCC5)c5nc(C=O)sc5n4)cccc32)cc1
InChIInChI=1S/C25H21N5O4S2/c1-16-5-7-17(8-6-16)36(32,33)30-10-9-18-19(3-2-4-20(18)30)23-27-24(29-11-13-34-14-12-29)22-25(28-23)35-21(15-31)26-22/h2-10,15H,11-14H2,1H3
InChIKeyMJMBZOLNIPMKIT-UHFFFAOYSA-N
MW519.61 g/mol
LogP3.90
Rot. Bonds5

About 5-[1-(4-methylphenyl)sulfonylindol-4-yl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidine-2-carbaldehyde

5-[1-(4-methylphenyl)sulfonylindol-4-yl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidine-2-carbaldehyde (PubChem CID 58234963) has the molecular formula C25H21N5O4S2 and a molecular weight of 519.61 g/mol. Its IUPAC name is 5-[1-(4-methylphenyl)sulfonylindol-4-yl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidine-2-carbaldehyde.

Molecular Properties

Compound Name5-[1-(4-methylphenyl)sulfonylindol-4-yl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidine-2-carbaldehyde
PubChem CID58234963
Molecular FormulaC25H21N5O4S2
Molecular Weight519.61 g/mol
Exact Mass519.10
IUPAC Name5-[1-(4-methylphenyl)sulfonylindol-4-yl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidine-2-carbaldehyde
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4nc(N5CCOCC5)c5nc(C=O)sc5n4)cccc32)cc1
InChIInChI=1S/C25H21N5O4S2/c1-16-5-7-17(8-6-16)36(32,33)30-10-9-18-19(3-2-4-20(18)30)23-27-24(29-11-13-34-14-12-29)22-25(28-23)35-21(15-31)26-22/h2-10,15H,11-14H2,1H3
InChIKeyMJMBZOLNIPMKIT-UHFFFAOYSA-N
XLogP3.90
TPSA107.28 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.61
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)sulfonylindole-4-carbaldehyde
CID 13115093
4-[1-(4-methylphenyl)sulfonylindazol-3-yl]morpholine
CID 101434864
2-methyl-8-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine
CID 25056562
4-(bromomethyl)-1-(4-methylphenyl)sulfonylindole
CID 13044879
(NE)-N-[[1-(4-methylphenyl)sulfonylindol-4-yl]methylidene]hydroxylamine
CID 89415724
5-(2-aminopyrimidin-5-yl)-N-(4-methylsulfonylphenyl)-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-amine
CID 25254303
1-methyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazole-5-carbaldehyde
CID 155654927
2-(3-methylphenyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidine-7-carbaldehyde
CID 118243122
2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine
CID 155654959
methyl 1-(4-methylphenyl)sulfonylindole-4-carboxylate
CID 10947463
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
(4-methoxyphenyl)-[1-(4-methylphenyl)sulfonylindol-4-yl]methanone
CID 14880458

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-methylphenyl)sulfonylindol-4-yl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidine-2-carbaldehyde?
The IUPAC name of 5-[1-(4-methylphenyl)sulfonylindol-4-yl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidine-2-carbaldehyde (CID 58234963) is 5-[1-(4-methylphenyl)sulfonylindol-4-yl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidine-2-carbaldehyde.
What is the SMILES notation for 5-[1-(4-methylphenyl)sulfonylindol-4-yl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidine-2-carbaldehyde?
The canonical SMILES for 5-[1-(4-methylphenyl)sulfonylindol-4-yl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidine-2-carbaldehyde is Cc1ccc(S(=O)(=O)n2ccc3c(-c4nc(N5CCOCC5)c5nc(C=O)sc5n4)cccc32)cc1.
What is the InChIKey of 5-[1-(4-methylphenyl)sulfonylindol-4-yl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidine-2-carbaldehyde?
The InChIKey is MJMBZOLNIPMKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O4S2/c1-16-5-7-17(8-6-16)36(32,33)30-10-9-18-19(3-2-4-20(18)30)23-27-24(29-11-13-34-14-12-29)22-25(28-23)35-21(15-31)26-22/h2-10,15H,11-14H2,1H3.
What are the key properties of 5-[1-(4-methylphenyl)sulfonylindol-4-yl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidine-2-carbaldehyde?
5-[1-(4-methylphenyl)sulfonylindol-4-yl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidine-2-carbaldehyde has a molecular weight of 519.61 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-methylphenyl)sulfonylindol-4-yl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidine-2-carbaldehyde is sourced from PubChem (CID 58234963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).