1-[2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethanol

C23H21ClN6O3S — CID 59835132

IUPAC1-[2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethanol
SMILESCC(O)C1COC(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N1
InChIInChI=1S/C23H21ClN6O3S/c1-13(31)19-10-33-23(30-19)29-14-2-4-18-16(8-14)22(27-12-26-18)28-15-3-5-20(17(24)9-15)32-11-21-25-6-7-34-21/h2-9,12-13,19,31H,10-11H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyLWVKHUVLTCLRGM-UHFFFAOYSA-N
MW496.98 g/mol
LogP4.61
Rot. Bonds7

About 1-[2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethanol

1-[2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethanol (PubChem CID 59835132) has the molecular formula C23H21ClN6O3S and a molecular weight of 496.98 g/mol. Its IUPAC name is 1-[2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethanol.

Molecular Properties

Compound Name1-[2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethanol
PubChem CID59835132
Molecular FormulaC23H21ClN6O3S
Molecular Weight496.98 g/mol
Exact Mass496.11
IUPAC Name1-[2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethanol
SMILESCC(O)C1COC(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N1
InChIInChI=1S/C23H21ClN6O3S/c1-13(31)19-10-33-23(30-19)29-14-2-4-18-16(8-14)22(27-12-26-18)28-15-3-5-20(17(24)9-15)32-11-21-25-6-7-34-21/h2-9,12-13,19,31H,10-11H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyLWVKHUVLTCLRGM-UHFFFAOYSA-N
XLogP4.61
TPSA113.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.98
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

Varlitinib
CID 42642648
[3-Chloro-4-(thiazol-4-ylmethoxy)-phenyl]-[5-(1-methyl-piperidin-4-yloxy)-quinazolin-4-yl]-amine
CID 10162954
(4-(2-(4-(4-(3-Fluorobenzyloxy)-3-chlorophenylamino)pyrimidin-5-yl)ethynyl)thiazol-2-yl)methanol
CID 11583563
4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-[(5S)-5-(phenoxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]quinazoline-4,6-diamine
CID 118726555
Arry-334543; aslan001
CID 11655699
Varlitinib Tosylate
CID 44225877
4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-[(5R)-5-(phenoxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]quinazoline-4,6-diamine
CID 118726554
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(1,3-thiazol-2-yl)ethynyl]pyrimidin-4-amine
CID 11517744
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(2-propylsulfonylethoxymethyl)-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
CID 22017656
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-ethylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
CID 22017667
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-ethylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine
CID 22017725
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(2-propan-2-ylsulfonylethoxymethyl)-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
CID 22017805

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethanol?
The IUPAC name of 1-[2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethanol (CID 59835132) is 1-[2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethanol.
What is the SMILES notation for 1-[2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethanol?
The canonical SMILES for 1-[2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethanol is CC(O)C1COC(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N1.
What is the InChIKey of 1-[2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethanol?
The InChIKey is LWVKHUVLTCLRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O3S/c1-13(31)19-10-33-23(30-19)29-14-2-4-18-16(8-14)22(27-12-26-18)28-15-3-5-20(17(24)9-15)32-11-21-25-6-7-34-21/h2-9,12-13,19,31H,10-11H2,1H3,(H,29,30)(H,26,27,28).
What are the key properties of 1-[2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethanol?
1-[2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethanol has a molecular weight of 496.98 g/mol, XLogP of 4.61, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethanol is sourced from PubChem (CID 59835132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).