7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine

C29H32N4O3S — CID 67618217

IUPAC7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
SMILESO=S1(=O)CCN(CCCCc2ccc3c(Nc4ccc(OCc5ccccc5)cc4)ncnc3c2)CC1
InChIInChI=1S/C29H32N4O3S/c34-37(35)18-16-33(17-19-37)15-5-4-6-23-9-14-27-28(20-23)30-22-31-29(27)32-25-10-12-26(13-11-25)36-21-24-7-2-1-3-8-24/h1-3,7-14,20,22H,4-6,15-19,21H2,(H,30,31,32)
InChIKeyXTJFFAAJCXPFRQ-UHFFFAOYSA-N
MW516.67 g/mol
LogP5.01
Rot. Bonds10

About 7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine

7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine (PubChem CID 67618217) has the molecular formula C29H32N4O3S and a molecular weight of 516.67 g/mol. Its IUPAC name is 7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine.

Molecular Properties

Compound Name7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
PubChem CID67618217
Molecular FormulaC29H32N4O3S
Molecular Weight516.67 g/mol
Exact Mass516.22
IUPAC Name7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
SMILESO=S1(=O)CCN(CCCCc2ccc3c(Nc4ccc(OCc5ccccc5)cc4)ncnc3c2)CC1
InChIInChI=1S/C29H32N4O3S/c34-37(35)18-16-33(17-19-37)15-5-4-6-23-9-14-27-28(20-23)30-22-31-29(27)32-25-10-12-26(13-11-25)36-21-24-7-2-1-3-8-24/h1-3,7-14,20,22H,4-6,15-19,21H2,(H,30,31,32)
InChIKeyXTJFFAAJCXPFRQ-UHFFFAOYSA-N
XLogP5.01
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.67
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 57193633
7-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]-6-methoxy-4-N-(4-phenylmethoxyphenyl)quinazoline-4,7-diamine
CID 67566020
7-(3-morpholin-4-ylpropoxy)-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 54490718
4-(4-phenylmethoxyanilino)quinazolin-7-ol
CID 135984119
6-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine
CID 67566153
[4-(4-phenylmethoxyanilino)quinazolin-7-yl] acetate
CID 54081990
1-benzyl-3-[4-[[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]phenyl]urea
CID 50898684
4-N-[4-(benzenesulfonyl)phenyl]-6-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]quinazoline-4,6-diamine
CID 67564968
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
4-(4-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 177257041
6,7-dimethoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride
CID 67698355

Frequently Asked Questions

What is the IUPAC name of 7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine?
The IUPAC name of 7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine (CID 67618217) is 7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine.
What is the SMILES notation for 7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine?
The canonical SMILES for 7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine is O=S1(=O)CCN(CCCCc2ccc3c(Nc4ccc(OCc5ccccc5)cc4)ncnc3c2)CC1.
What is the InChIKey of 7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine?
The InChIKey is XTJFFAAJCXPFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3S/c34-37(35)18-16-33(17-19-37)15-5-4-6-23-9-14-27-28(20-23)30-22-31-29(27)32-25-10-12-26(13-11-25)36-21-24-7-2-1-3-8-24/h1-3,7-14,20,22H,4-6,15-19,21H2,(H,30,31,32).
What are the key properties of 7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine?
7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine has a molecular weight of 516.67 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine is sourced from PubChem (CID 67618217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).