2-[4-(benzylamino)quinazolin-2-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone

C23H26N4OS — CID 6616421

IUPAC2-[4-(benzylamino)quinazolin-2-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CSc2nc(NCc3ccccc3)c3ccccc3n2)CC1
InChIInChI=1S/C23H26N4OS/c1-17-11-13-27(14-12-17)21(28)16-29-23-25-20-10-6-5-9-19(20)22(26-23)24-15-18-7-3-2-4-8-18/h2-10,17H,11-16H2,1H3,(H,24,25,26)
InChIKeyIAKWUAXJSMDERM-UHFFFAOYSA-N
MW406.56 g/mol
LogP4.59
Rot. Bonds6

About 2-[4-(benzylamino)quinazolin-2-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone

2-[4-(benzylamino)quinazolin-2-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 6616421) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is 2-[4-(benzylamino)quinazolin-2-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(benzylamino)quinazolin-2-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID6616421
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC Name2-[4-(benzylamino)quinazolin-2-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CSc2nc(NCc3ccccc3)c3ccccc3n2)CC1
InChIInChI=1S/C23H26N4OS/c1-17-11-13-27(14-12-17)21(28)16-29-23-25-20-10-6-5-9-19(20)22(26-23)24-15-18-7-3-2-4-8-18/h2-10,17H,11-16H2,1H3,(H,24,25,26)
InChIKeyIAKWUAXJSMDERM-UHFFFAOYSA-N
XLogP4.59
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzylamino)quinazolin-2-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[4-(benzylamino)quinazolin-2-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone (CID 6616421) is 2-[4-(benzylamino)quinazolin-2-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(benzylamino)quinazolin-2-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[4-(benzylamino)quinazolin-2-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone is CC1CCN(C(=O)CSc2nc(NCc3ccccc3)c3ccccc3n2)CC1.
What is the InChIKey of 2-[4-(benzylamino)quinazolin-2-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is IAKWUAXJSMDERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS/c1-17-11-13-27(14-12-17)21(28)16-29-23-25-20-10-6-5-9-19(20)22(26-23)24-15-18-7-3-2-4-8-18/h2-10,17H,11-16H2,1H3,(H,24,25,26).
What are the key properties of 2-[4-(benzylamino)quinazolin-2-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone?
2-[4-(benzylamino)quinazolin-2-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 406.56 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzylamino)quinazolin-2-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 6616421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).