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

C22H18ClN5O2S — CID 152859736

IUPACN-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-(4,5-dihydro-1,3-oxazol-2-ylmethyl)quinazolin-4-amine
SMILESClc1cc(Nc2ncnc3ccc(CC4=NCCO4)cc23)ccc1OCc1nccs1
InChIInChI=1S/C22H18ClN5O2S/c23-17-11-15(2-4-19(17)30-12-21-25-6-8-31-21)28-22-16-9-14(10-20-24-5-7-29-20)1-3-18(16)26-13-27-22/h1-4,6,8-9,11,13H,5,7,10,12H2,(H,26,27,28)
InChIKeyTXHAXTYHOXJSSR-UHFFFAOYSA-N
MW451.94 g/mol
LogP5.03
Rot. Bonds7

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

N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-(4,5-dihydro-1,3-oxazol-2-ylmethyl)quinazolin-4-amine (PubChem CID 152859736) has the molecular formula C22H18ClN5O2S and a molecular weight of 451.94 g/mol. Its IUPAC name is N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-(4,5-dihydro-1,3-oxazol-2-ylmethyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-(4,5-dihydro-1,3-oxazol-2-ylmethyl)quinazolin-4-amine
PubChem CID152859736
Molecular FormulaC22H18ClN5O2S
Molecular Weight451.94 g/mol
Exact Mass451.09
IUPAC NameN-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-(4,5-dihydro-1,3-oxazol-2-ylmethyl)quinazolin-4-amine
SMILESClc1cc(Nc2ncnc3ccc(CC4=NCCO4)cc23)ccc1OCc1nccs1
InChIInChI=1S/C22H18ClN5O2S/c23-17-11-15(2-4-19(17)30-12-21-25-6-8-31-21)28-22-16-9-14(10-20-24-5-7-29-20)1-3-18(16)26-13-27-22/h1-4,6,8-9,11,13H,5,7,10,12H2,(H,26,27,28)
InChIKeyTXHAXTYHOXJSSR-UHFFFAOYSA-N
XLogP5.03
TPSA81.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.94
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-(4,5-dihydro-1,3-oxazol-2-ylmethyl)quinazolin-4-amine?
The IUPAC name of N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-(4,5-dihydro-1,3-oxazol-2-ylmethyl)quinazolin-4-amine (CID 152859736) is N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-(4,5-dihydro-1,3-oxazol-2-ylmethyl)quinazolin-4-amine.
What is the SMILES notation for N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-(4,5-dihydro-1,3-oxazol-2-ylmethyl)quinazolin-4-amine?
The canonical SMILES for N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-(4,5-dihydro-1,3-oxazol-2-ylmethyl)quinazolin-4-amine is Clc1cc(Nc2ncnc3ccc(CC4=NCCO4)cc23)ccc1OCc1nccs1.
What is the InChIKey of N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-(4,5-dihydro-1,3-oxazol-2-ylmethyl)quinazolin-4-amine?
The InChIKey is TXHAXTYHOXJSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O2S/c23-17-11-15(2-4-19(17)30-12-21-25-6-8-31-21)28-22-16-9-14(10-20-24-5-7-29-20)1-3-18(16)26-13-27-22/h1-4,6,8-9,11,13H,5,7,10,12H2,(H,26,27,28).
What are the key properties of N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-(4,5-dihydro-1,3-oxazol-2-ylmethyl)quinazolin-4-amine?
N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-(4,5-dihydro-1,3-oxazol-2-ylmethyl)quinazolin-4-amine has a molecular weight of 451.94 g/mol, XLogP of 5.03, 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-(4,5-dihydro-1,3-oxazol-2-ylmethyl)quinazolin-4-amine is sourced from PubChem (CID 152859736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).