N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-7-phenylquinazolin-4-amine

C24H23N5O2S — CID 57415252

IUPACN-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-7-phenylquinazolin-4-amine
SMILESO=S1(=O)CCN(c2ccc(CNc3ncnc4cc(-c5ccccc5)ccc34)cn2)CC1
InChIInChI=1S/C24H23N5O2S/c30-32(31)12-10-29(11-13-32)23-9-6-18(15-25-23)16-26-24-21-8-7-20(14-22(21)27-17-28-24)19-4-2-1-3-5-19/h1-9,14-15,17H,10-13,16H2,(H,26,27,28)
InChIKeyFXEJXNYTTCVMHA-UHFFFAOYSA-N
MW445.55 g/mol
LogP3.54
Rot. Bonds5

About N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-7-phenylquinazolin-4-amine

N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-7-phenylquinazolin-4-amine (PubChem CID 57415252) has the molecular formula C24H23N5O2S and a molecular weight of 445.55 g/mol. Its IUPAC name is N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-7-phenylquinazolin-4-amine.

Molecular Properties

Compound NameN-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-7-phenylquinazolin-4-amine
PubChem CID57415252
Molecular FormulaC24H23N5O2S
Molecular Weight445.55 g/mol
Exact Mass445.16
IUPAC NameN-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-7-phenylquinazolin-4-amine
SMILESO=S1(=O)CCN(c2ccc(CNc3ncnc4cc(-c5ccccc5)ccc34)cn2)CC1
InChIInChI=1S/C24H23N5O2S/c30-32(31)12-10-29(11-13-32)23-9-6-18(15-25-23)16-26-24-21-8-7-20(14-22(21)27-17-28-24)19-4-2-1-3-5-19/h1-9,14-15,17H,10-13,16H2,(H,26,27,28)
InChIKeyFXEJXNYTTCVMHA-UHFFFAOYSA-N
XLogP3.54
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-7-phenylquinazolin-4-amine?
The IUPAC name of N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-7-phenylquinazolin-4-amine (CID 57415252) is N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-7-phenylquinazolin-4-amine.
What is the SMILES notation for N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-7-phenylquinazolin-4-amine?
The canonical SMILES for N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-7-phenylquinazolin-4-amine is O=S1(=O)CCN(c2ccc(CNc3ncnc4cc(-c5ccccc5)ccc34)cn2)CC1.
What is the InChIKey of N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-7-phenylquinazolin-4-amine?
The InChIKey is FXEJXNYTTCVMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2S/c30-32(31)12-10-29(11-13-32)23-9-6-18(15-25-23)16-26-24-21-8-7-20(14-22(21)27-17-28-24)19-4-2-1-3-5-19/h1-9,14-15,17H,10-13,16H2,(H,26,27,28).
What are the key properties of N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-7-phenylquinazolin-4-amine?
N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-7-phenylquinazolin-4-amine has a molecular weight of 445.55 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-7-phenylquinazolin-4-amine is sourced from PubChem (CID 57415252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).