7-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine

C27H28N4O2S — CID 57193633

IUPAC7-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
SMILESO=S1CCN(CCc2ccc3c(Nc4ccc(OCc5ccccc5)cc4)ncnc3c2)CC1
InChIInChI=1S/C27H28N4O2S/c32-34-16-14-31(15-17-34)13-12-21-6-11-25-26(18-21)28-20-29-27(25)30-23-7-9-24(10-8-23)33-19-22-4-2-1-3-5-22/h1-11,18,20H,12-17,19H2,(H,28,29,30)
InChIKeyNTXXANFWJJXUMB-UHFFFAOYSA-N
MW472.61 g/mol
LogP4.56
Rot. Bonds8

About 7-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine

7-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine (PubChem CID 57193633) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is 7-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine.

Molecular Properties

Compound Name7-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
PubChem CID57193633
Molecular FormulaC27H28N4O2S
Molecular Weight472.61 g/mol
Exact Mass472.19
IUPAC Name7-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
SMILESO=S1CCN(CCc2ccc3c(Nc4ccc(OCc5ccccc5)cc4)ncnc3c2)CC1
InChIInChI=1S/C27H28N4O2S/c32-34-16-14-31(15-17-34)13-12-21-6-11-25-26(18-21)28-20-29-27(25)30-23-7-9-24(10-8-23)33-19-22-4-2-1-3-5-22/h1-11,18,20H,12-17,19H2,(H,28,29,30)
InChIKeyNTXXANFWJJXUMB-UHFFFAOYSA-N
XLogP4.56
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine
CID 67566153
7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 67618217
7-(3-morpholin-4-ylpropoxy)-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 54490718
4-(4-phenylmethoxyanilino)quinazolin-7-ol
CID 135984119
[4-(4-phenylmethoxyanilino)quinazolin-7-yl] acetate
CID 54081990
6,7-dimethoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride
CID 67698355
6-fluoro-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 54550318
1-benzyl-3-[4-[[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]phenyl]urea
CID 50898684
7-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]-6-methoxy-4-N-(4-phenylmethoxyphenyl)quinazoline-4,7-diamine
CID 67566020
4-[4-[(4-fluorophenyl)methoxy]anilino]quinazolin-7-ol
CID 155525820
5-[4-(4-phenylmethoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]furan-2-carboxylic acid
CID 22112894
2-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enoic acid
CID 18535943

Frequently Asked Questions

What is the IUPAC name of 7-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine?
The IUPAC name of 7-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine (CID 57193633) is 7-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine.
What is the SMILES notation for 7-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine?
The canonical SMILES for 7-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine is O=S1CCN(CCc2ccc3c(Nc4ccc(OCc5ccccc5)cc4)ncnc3c2)CC1.
What is the InChIKey of 7-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine?
The InChIKey is NTXXANFWJJXUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S/c32-34-16-14-31(15-17-34)13-12-21-6-11-25-26(18-21)28-20-29-27(25)30-23-7-9-24(10-8-23)33-19-22-4-2-1-3-5-22/h1-11,18,20H,12-17,19H2,(H,28,29,30).
What are the key properties of 7-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine?
7-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine has a molecular weight of 472.61 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine is sourced from PubChem (CID 57193633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).