N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-(1,8-dioxa-3-azaspiro[4.5]dec-2-en-2-ylmethyl)quinazolin-4-amine

C26H24ClN5O3S — CID 147397159

IUPACN-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-(1,8-dioxa-3-azaspiro[4.5]dec-2-en-2-ylmethyl)quinazolin-4-amine
SMILESClc1cc(Nc2ncnc3ccc(CC4=NCC5(CCOCC5)O4)cc23)ccc1OCc1nccs1
InChIInChI=1S/C26H24ClN5O3S/c27-20-13-18(2-4-22(20)34-14-24-28-7-10-36-24)32-25-19-11-17(1-3-21(19)30-16-31-25)12-23-29-15-26(35-23)5-8-33-9-6-26/h1-4,7,10-11,13,16H,5-6,8-9,12,14-15H2,(H,30,31,32)
InChIKeyDOADMIMAGSFCCC-UHFFFAOYSA-N
MW522.03 g/mol
LogP5.58
Rot. Bonds7

About N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-(1,8-dioxa-3-azaspiro[4.5]dec-2-en-2-ylmethyl)quinazolin-4-amine

N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-(1,8-dioxa-3-azaspiro[4.5]dec-2-en-2-ylmethyl)quinazolin-4-amine (PubChem CID 147397159) has the molecular formula C26H24ClN5O3S and a molecular weight of 522.03 g/mol. Its IUPAC name is N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-(1,8-dioxa-3-azaspiro[4.5]dec-2-en-2-ylmethyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-(1,8-dioxa-3-azaspiro[4.5]dec-2-en-2-ylmethyl)quinazolin-4-amine
PubChem CID147397159
Molecular FormulaC26H24ClN5O3S
Molecular Weight522.03 g/mol
Exact Mass521.13
IUPAC NameN-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-(1,8-dioxa-3-azaspiro[4.5]dec-2-en-2-ylmethyl)quinazolin-4-amine
SMILESClc1cc(Nc2ncnc3ccc(CC4=NCC5(CCOCC5)O4)cc23)ccc1OCc1nccs1
InChIInChI=1S/C26H24ClN5O3S/c27-20-13-18(2-4-22(20)34-14-24-28-7-10-36-24)32-25-19-11-17(1-3-21(19)30-16-31-25)12-23-29-15-26(35-23)5-8-33-9-6-26/h1-4,7,10-11,13,16H,5-6,8-9,12,14-15H2,(H,30,31,32)
InChIKeyDOADMIMAGSFCCC-UHFFFAOYSA-N
XLogP5.58
TPSA90.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.03
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-(1,8-dioxa-3-azaspiro[4.5]dec-2-en-2-ylmethyl)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-(1,8-dioxa-3-azaspiro[4.5]dec-2-en-2-ylmethyl)quinazolin-4-amine?
The IUPAC name of N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-(1,8-dioxa-3-azaspiro[4.5]dec-2-en-2-ylmethyl)quinazolin-4-amine (CID 147397159) is N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-(1,8-dioxa-3-azaspiro[4.5]dec-2-en-2-ylmethyl)quinazolin-4-amine.
What is the SMILES notation for N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-(1,8-dioxa-3-azaspiro[4.5]dec-2-en-2-ylmethyl)quinazolin-4-amine?
The canonical SMILES for N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-(1,8-dioxa-3-azaspiro[4.5]dec-2-en-2-ylmethyl)quinazolin-4-amine is Clc1cc(Nc2ncnc3ccc(CC4=NCC5(CCOCC5)O4)cc23)ccc1OCc1nccs1.
What is the InChIKey of N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-(1,8-dioxa-3-azaspiro[4.5]dec-2-en-2-ylmethyl)quinazolin-4-amine?
The InChIKey is DOADMIMAGSFCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O3S/c27-20-13-18(2-4-22(20)34-14-24-28-7-10-36-24)32-25-19-11-17(1-3-21(19)30-16-31-25)12-23-29-15-26(35-23)5-8-33-9-6-26/h1-4,7,10-11,13,16H,5-6,8-9,12,14-15H2,(H,30,31,32).
What are the key properties of N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-(1,8-dioxa-3-azaspiro[4.5]dec-2-en-2-ylmethyl)quinazolin-4-amine?
N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-(1,8-dioxa-3-azaspiro[4.5]dec-2-en-2-ylmethyl)quinazolin-4-amine has a molecular weight of 522.03 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-(1,8-dioxa-3-azaspiro[4.5]dec-2-en-2-ylmethyl)quinazolin-4-amine is sourced from PubChem (CID 147397159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).