N-[(1,1-dioxothiolan-3-yl)carbamoyl]-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide

C17H21N5O5S — CID 135665386

About N-[(1,1-dioxothiolan-3-yl)carbamoyl]-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide

N-[(1,1-dioxothiolan-3-yl)carbamoyl]-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide (PubChem CID 135665386) has the molecular formula C17H21N5O5S and a molecular weight of 407.45 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)carbamoyl]-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide.

Molecular Properties

• Compound Name: N-[(1,1-dioxothiolan-3-yl)carbamoyl]-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
• PubChem CID: 135665386
• Molecular Formula: C17H21N5O5S
• Molecular Weight: 407.45 g/mol
• Exact Mass: 407.13
• IUPAC Name: N-[(1,1-dioxothiolan-3-yl)carbamoyl]-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
• SMILES: CN(CC(=O)NC(=O)NC1CCS(=O)(=O)C1)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C17H21N5O5S/c1-22(8-14-19-13-5-3-2-4-12(13)16(24)20-14)9-15(23)21-17(25)18-11-6-7-28(26,27)10-11/h2-5,11H,6-10H2,1H3,(H,19,20,24)(H2,18,21,23,25)
• InChIKey: YETIXNOKGRYGGV-UHFFFAOYSA-N
• XLogP: -0.63
• TPSA: 141.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.45
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)carbamoyl]-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide?

The IUPAC name of N-[(1,1-dioxothiolan-3-yl)carbamoyl]-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide (CID 135665386) is N-[(1,1-dioxothiolan-3-yl)carbamoyl]-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide.

What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)carbamoyl]-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide?

The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)carbamoyl]-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide is CN(CC(=O)NC(=O)NC1CCS(=O)(=O)C1)Cc1nc2ccccc2c(=O)[nH]1.

What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)carbamoyl]-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide?

The InChIKey is YETIXNOKGRYGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O5S/c1-22(8-14-19-13-5-3-2-4-12(13)16(24)20-14)9-15(23)21-17(25)18-11-6-7-28(26,27)10-11/h2-5,11H,6-10H2,1H3,(H,19,20,24)(H2,18,21,23,25).

What are the key properties of N-[(1,1-dioxothiolan-3-yl)carbamoyl]-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide?

N-[(1,1-dioxothiolan-3-yl)carbamoyl]-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide has a molecular weight of 407.45 g/mol, XLogP of -0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1,1-dioxothiolan-3-yl)carbamoyl]-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide is sourced from PubChem (CID 135665386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).