N-(1,1-dioxothiolan-3-yl)-2-[ethyl-(2-pyridin-3-ylquinazolin-4-yl)amino]acetamide

C21H23N5O3S — CID 4868816

IUPACN-(1,1-dioxothiolan-3-yl)-2-[ethyl-(2-pyridin-3-ylquinazolin-4-yl)amino]acetamide
SMILESCCN(CC(=O)NC1CCS(=O)(=O)C1)c1nc(-c2cccnc2)nc2ccccc12
InChIInChI=1S/C21H23N5O3S/c1-2-26(13-19(27)23-16-9-11-30(28,29)14-16)21-17-7-3-4-8-18(17)24-20(25-21)15-6-5-10-22-12-15/h3-8,10,12,16H,2,9,11,13-14H2,1H3,(H,23,27)
InChIKeyJHGNZRLRBYOTKT-UHFFFAOYSA-N
MW425.51 g/mol
LogP1.82
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-2-[ethyl-(2-pyridin-3-ylquinazolin-4-yl)amino]acetamide

N-(1,1-dioxothiolan-3-yl)-2-[ethyl-(2-pyridin-3-ylquinazolin-4-yl)amino]acetamide (PubChem CID 4868816) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[ethyl-(2-pyridin-3-ylquinazolin-4-yl)amino]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[ethyl-(2-pyridin-3-ylquinazolin-4-yl)amino]acetamide
PubChem CID4868816
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[ethyl-(2-pyridin-3-ylquinazolin-4-yl)amino]acetamide
SMILESCCN(CC(=O)NC1CCS(=O)(=O)C1)c1nc(-c2cccnc2)nc2ccccc12
InChIInChI=1S/C21H23N5O3S/c1-2-26(13-19(27)23-16-9-11-30(28,29)14-16)21-17-7-3-4-8-18(17)24-20(25-21)15-6-5-10-22-12-15/h3-8,10,12,16H,2,9,11,13-14H2,1H3,(H,23,27)
InChIKeyJHGNZRLRBYOTKT-UHFFFAOYSA-N
XLogP1.82
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[ethyl-(2-pyridin-3-ylquinazolin-4-yl)amino]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[ethyl-(2-pyridin-3-ylquinazolin-4-yl)amino]acetamide (CID 4868816) is N-(1,1-dioxothiolan-3-yl)-2-[ethyl-(2-pyridin-3-ylquinazolin-4-yl)amino]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[ethyl-(2-pyridin-3-ylquinazolin-4-yl)amino]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[ethyl-(2-pyridin-3-ylquinazolin-4-yl)amino]acetamide is CCN(CC(=O)NC1CCS(=O)(=O)C1)c1nc(-c2cccnc2)nc2ccccc12.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[ethyl-(2-pyridin-3-ylquinazolin-4-yl)amino]acetamide?
The InChIKey is JHGNZRLRBYOTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-2-26(13-19(27)23-16-9-11-30(28,29)14-16)21-17-7-3-4-8-18(17)24-20(25-21)15-6-5-10-22-12-15/h3-8,10,12,16H,2,9,11,13-14H2,1H3,(H,23,27).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[ethyl-(2-pyridin-3-ylquinazolin-4-yl)amino]acetamide?
N-(1,1-dioxothiolan-3-yl)-2-[ethyl-(2-pyridin-3-ylquinazolin-4-yl)amino]acetamide has a molecular weight of 425.51 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[ethyl-(2-pyridin-3-ylquinazolin-4-yl)amino]acetamide is sourced from PubChem (CID 4868816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).