N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-[[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]quinazolin-4-amine

C23H20ClN5O2S — CID 152842448

IUPACN-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-[[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]quinazolin-4-amine
SMILESC[C@@H]1COC(Cc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N1
InChIInChI=1S/C23H20ClN5O2S/c1-14-11-31-21(28-14)9-15-2-4-19-17(8-15)23(27-13-26-19)29-16-3-5-20(18(24)10-16)30-12-22-25-6-7-32-22/h2-8,10,13-14H,9,11-12H2,1H3,(H,26,27,29)/t14-/m1/s1
InChIKeySZHAFVJBMMADIU-CQSZACIVSA-N
MW465.97 g/mol
LogP5.42
Rot. Bonds7

About N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-[[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]quinazolin-4-amine

N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-[[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]quinazolin-4-amine (PubChem CID 152842448) has the molecular formula C23H20ClN5O2S and a molecular weight of 465.97 g/mol. Its IUPAC name is N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-[[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-[[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]quinazolin-4-amine
PubChem CID152842448
Molecular FormulaC23H20ClN5O2S
Molecular Weight465.97 g/mol
Exact Mass465.10
IUPAC NameN-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-[[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]quinazolin-4-amine
SMILESC[C@@H]1COC(Cc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N1
InChIInChI=1S/C23H20ClN5O2S/c1-14-11-31-21(28-14)9-15-2-4-19-17(8-15)23(27-13-26-19)29-16-3-5-20(18(24)10-16)30-12-22-25-6-7-32-22/h2-8,10,13-14H,9,11-12H2,1H3,(H,26,27,29)/t14-/m1/s1
InChIKeySZHAFVJBMMADIU-CQSZACIVSA-N
XLogP5.42
TPSA81.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.97
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-[[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]quinazolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-[[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]quinazolin-4-amine?
The IUPAC name of N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-[[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]quinazolin-4-amine (CID 152842448) is N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-[[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]quinazolin-4-amine.
What is the SMILES notation for N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-[[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]quinazolin-4-amine?
The canonical SMILES for N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-[[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]quinazolin-4-amine is C[C@@H]1COC(Cc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N1.
What is the InChIKey of N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-[[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]quinazolin-4-amine?
The InChIKey is SZHAFVJBMMADIU-CQSZACIVSA-N. The full InChI is InChI=1S/C23H20ClN5O2S/c1-14-11-31-21(28-14)9-15-2-4-19-17(8-15)23(27-13-26-19)29-16-3-5-20(18(24)10-16)30-12-22-25-6-7-32-22/h2-8,10,13-14H,9,11-12H2,1H3,(H,26,27,29)/t14-/m1/s1.
What are the key properties of N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-[[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]quinazolin-4-amine?
N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-[[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]quinazolin-4-amine has a molecular weight of 465.97 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-[[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]quinazolin-4-amine is sourced from PubChem (CID 152842448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).