[2-[2-[3-(methylsulfanylamino)anilino]-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazol-4-yl]methanol

C24H26N6O2S2 — CID 143913419

IUPAC[2-[2-[3-(methylsulfanylamino)anilino]-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazol-4-yl]methanol
SMILESCSNc1cccc(Nc2ncc3cc(-c4nc(CO)cs4)c(OC4CCNCC4)cc3n2)c1
InChIInChI=1S/C24H26N6O2S2/c1-33-30-17-4-2-3-16(10-17)28-24-26-12-15-9-20(23-27-18(13-31)14-34-23)22(11-21(15)29-24)32-19-5-7-25-8-6-19/h2-4,9-12,14,19,25,30-31H,5-8,13H2,1H3,(H,26,28,29)
InChIKeyRKWDHDHYQFASRR-UHFFFAOYSA-N
MW494.65 g/mol
LogP4.81
Rot. Bonds8

About [2-[2-[3-(methylsulfanylamino)anilino]-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazol-4-yl]methanol

[2-[2-[3-(methylsulfanylamino)anilino]-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazol-4-yl]methanol (PubChem CID 143913419) has the molecular formula C24H26N6O2S2 and a molecular weight of 494.65 g/mol. Its IUPAC name is [2-[2-[3-(methylsulfanylamino)anilino]-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazol-4-yl]methanol.

Molecular Properties

Compound Name[2-[2-[3-(methylsulfanylamino)anilino]-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazol-4-yl]methanol
PubChem CID143913419
Molecular FormulaC24H26N6O2S2
Molecular Weight494.65 g/mol
Exact Mass494.16
IUPAC Name[2-[2-[3-(methylsulfanylamino)anilino]-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazol-4-yl]methanol
SMILESCSNc1cccc(Nc2ncc3cc(-c4nc(CO)cs4)c(OC4CCNCC4)cc3n2)c1
InChIInChI=1S/C24H26N6O2S2/c1-33-30-17-4-2-3-16(10-17)28-24-26-12-15-9-20(23-27-18(13-31)14-34-23)22(11-21(15)29-24)32-19-5-7-25-8-6-19/h2-4,9-12,14,19,25,30-31H,5-8,13H2,1H3,(H,26,28,29)
InChIKeyRKWDHDHYQFASRR-UHFFFAOYSA-N
XLogP4.81
TPSA104.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.65
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-[2-[3-(methylsulfanylamino)anilino]-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazol-4-yl]methanol with MolForge

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Launch Full Analysis

Related Compounds

6-Methyl-7-(3-morpholinopropoxy)-4-(benzothiazol-2-ylamino)-quinoline-3-carbonitrile
CID 44586519
US10093660, Example 9.12
CID 129256786
US10093660, Example 9.14
CID 129256788
5-[2-[[7-[3-(Dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-amine
CID 162419260
4-Fluoro-5-[[6-methoxy-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]quinazolin-4-yl]amino]-2-methylphenol
CID 15886044
N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine
CID 17964694
7-methoxy-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-N-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 21951953
N-(3-fluoro-4-phenylmethoxyphenyl)-7-methoxy-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine
CID 21951958
1-O-tert-butyl 2-O-methyl (2R)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidine-1,2-dicarboxylate
CID 59325320
N-(3-fluorophenyl)-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine
CID 59325390
N-(3-fluorophenyl)-7-(3-fluoropiperidin-4-yl)oxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine
CID 59325429
Methyl 2-[2-(3-fluoroanilino)-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazole-4-carboxylate
CID 59325455

Frequently Asked Questions

What is the IUPAC name of [2-[2-[3-(methylsulfanylamino)anilino]-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazol-4-yl]methanol?
The IUPAC name of [2-[2-[3-(methylsulfanylamino)anilino]-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazol-4-yl]methanol (CID 143913419) is [2-[2-[3-(methylsulfanylamino)anilino]-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazol-4-yl]methanol.
What is the SMILES notation for [2-[2-[3-(methylsulfanylamino)anilino]-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazol-4-yl]methanol?
The canonical SMILES for [2-[2-[3-(methylsulfanylamino)anilino]-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazol-4-yl]methanol is CSNc1cccc(Nc2ncc3cc(-c4nc(CO)cs4)c(OC4CCNCC4)cc3n2)c1.
What is the InChIKey of [2-[2-[3-(methylsulfanylamino)anilino]-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazol-4-yl]methanol?
The InChIKey is RKWDHDHYQFASRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2S2/c1-33-30-17-4-2-3-16(10-17)28-24-26-12-15-9-20(23-27-18(13-31)14-34-23)22(11-21(15)29-24)32-19-5-7-25-8-6-19/h2-4,9-12,14,19,25,30-31H,5-8,13H2,1H3,(H,26,28,29).
What are the key properties of [2-[2-[3-(methylsulfanylamino)anilino]-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazol-4-yl]methanol?
[2-[2-[3-(methylsulfanylamino)anilino]-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazol-4-yl]methanol has a molecular weight of 494.65 g/mol, XLogP of 4.81, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[3-(methylsulfanylamino)anilino]-7-piperidin-4-yloxyquinazolin-6-yl]-1,3-thiazol-4-yl]methanol is sourced from PubChem (CID 143913419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).