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N-[3-[(Z)-but-2-en-2-yl]sulfanylbut-3-en-2-yl]-6-(5-methyl-1,3-thiazol-2-yl)-8-(oxan-4-yloxy)quinazolin-4-amine

C25H30N4O2S2 — CID 155728763

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[3-[(Z)-but-2-en-2-yl]sulfanylbut-3-en-2-yl]-6-(5-methyl-1,3-thiazol-2-yl)-8-(oxan-4-yloxy)quinazolin-4-amine
SMILESC=C(S/C(C)=C\C)C(C)Nc1ncnc2c(OC3CCOCC3)cc(-c3ncc(C)s3)cc12
InChIInChI=1S/C25H30N4O2S2/c1-6-15(2)32-18(5)17(4)29-24-21-11-19(25-26-13-16(3)33-25)12-22(23(21)27-14-28-24)31-20-7-9-30-10-8-20/h6,11-14,17,20H,5,7-10H2,1-4H3,(H,27,28,29)/b15-6-
InChIKeyHFTAYXWIRXSTOF-UUASQNMZSA-N
MW482.68 g/mol
LogP6.59
Rot. Bonds8

About N-[3-[(Z)-but-2-en-2-yl]sulfanylbut-3-en-2-yl]-6-(5-methyl-1,3-thiazol-2-yl)-8-(oxan-4-yloxy)quinazolin-4-amine

N-[3-[(Z)-but-2-en-2-yl]sulfanylbut-3-en-2-yl]-6-(5-methyl-1,3-thiazol-2-yl)-8-(oxan-4-yloxy)quinazolin-4-amine (PubChem CID 155728763) has the molecular formula C25H30N4O2S2 and a molecular weight of 482.68 g/mol. Its IUPAC name is N-[3-[(Z)-but-2-en-2-yl]sulfanylbut-3-en-2-yl]-6-(5-methyl-1,3-thiazol-2-yl)-8-(oxan-4-yloxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-[3-[(Z)-but-2-en-2-yl]sulfanylbut-3-en-2-yl]-6-(5-methyl-1,3-thiazol-2-yl)-8-(oxan-4-yloxy)quinazolin-4-amine
PubChem CID155728763
Molecular FormulaC25H30N4O2S2
Molecular Weight482.68 g/mol
Exact Mass482.18
IUPAC NameN-[3-[(Z)-but-2-en-2-yl]sulfanylbut-3-en-2-yl]-6-(5-methyl-1,3-thiazol-2-yl)-8-(oxan-4-yloxy)quinazolin-4-amine
SMILESC=C(S/C(C)=C\C)C(C)Nc1ncnc2c(OC3CCOCC3)cc(-c3ncc(C)s3)cc12
InChIInChI=1S/C25H30N4O2S2/c1-6-15(2)32-18(5)17(4)29-24-21-11-19(25-26-13-16(3)33-25)12-22(23(21)27-14-28-24)31-20-7-9-30-10-8-20/h6,11-14,17,20H,5,7-10H2,1-4H3,(H,27,28,29)/b15-6-
InChIKeyHFTAYXWIRXSTOF-UUASQNMZSA-N
XLogP6.59
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.68
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[3-[(Z)-but-2-en-2-yl]sulfanylbut-3-en-2-yl]-6-(5-methyl-1,3-thiazol-2-yl)-8-(oxan-4-yloxy)quinazolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(Z)-but-2-en-2-yl]sulfanylbut-3-en-2-yl]-6-(5-methyl-1,3-thiazol-2-yl)-8-(oxan-4-yloxy)quinazolin-4-amine?
The IUPAC name of N-[3-[(Z)-but-2-en-2-yl]sulfanylbut-3-en-2-yl]-6-(5-methyl-1,3-thiazol-2-yl)-8-(oxan-4-yloxy)quinazolin-4-amine (CID 155728763) is N-[3-[(Z)-but-2-en-2-yl]sulfanylbut-3-en-2-yl]-6-(5-methyl-1,3-thiazol-2-yl)-8-(oxan-4-yloxy)quinazolin-4-amine.
What is the SMILES notation for N-[3-[(Z)-but-2-en-2-yl]sulfanylbut-3-en-2-yl]-6-(5-methyl-1,3-thiazol-2-yl)-8-(oxan-4-yloxy)quinazolin-4-amine?
The canonical SMILES for N-[3-[(Z)-but-2-en-2-yl]sulfanylbut-3-en-2-yl]-6-(5-methyl-1,3-thiazol-2-yl)-8-(oxan-4-yloxy)quinazolin-4-amine is C=C(S/C(C)=C\C)C(C)Nc1ncnc2c(OC3CCOCC3)cc(-c3ncc(C)s3)cc12.
What is the InChIKey of N-[3-[(Z)-but-2-en-2-yl]sulfanylbut-3-en-2-yl]-6-(5-methyl-1,3-thiazol-2-yl)-8-(oxan-4-yloxy)quinazolin-4-amine?
The InChIKey is HFTAYXWIRXSTOF-UUASQNMZSA-N. The full InChI is InChI=1S/C25H30N4O2S2/c1-6-15(2)32-18(5)17(4)29-24-21-11-19(25-26-13-16(3)33-25)12-22(23(21)27-14-28-24)31-20-7-9-30-10-8-20/h6,11-14,17,20H,5,7-10H2,1-4H3,(H,27,28,29)/b15-6-.
What are the key properties of N-[3-[(Z)-but-2-en-2-yl]sulfanylbut-3-en-2-yl]-6-(5-methyl-1,3-thiazol-2-yl)-8-(oxan-4-yloxy)quinazolin-4-amine?
N-[3-[(Z)-but-2-en-2-yl]sulfanylbut-3-en-2-yl]-6-(5-methyl-1,3-thiazol-2-yl)-8-(oxan-4-yloxy)quinazolin-4-amine has a molecular weight of 482.68 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(Z)-but-2-en-2-yl]sulfanylbut-3-en-2-yl]-6-(5-methyl-1,3-thiazol-2-yl)-8-(oxan-4-yloxy)quinazolin-4-amine is sourced from PubChem (CID 155728763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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