2-chloro-N-[2-[5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide

C20H19ClN8O4S — CID 17193337

About 2-chloro-N-[2-[5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide

2-chloro-N-[2-[5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide (PubChem CID 17193337) has the molecular formula C20H19ClN8O4S and a molecular weight of 502.94 g/mol. Its IUPAC name is 2-chloro-N-[2-[5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-[5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
• PubChem CID: 17193337
• Molecular Formula: C20H19ClN8O4S
• Molecular Weight: 502.94 g/mol
• Exact Mass: 502.09
• IUPAC Name: 2-chloro-N-[2-[5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
• SMILES: Cn1c(=O)c2c(ncn2CC(=O)Nc2nnc(CCNC(=O)c3ccccc3Cl)s2)n(C)c1=O
• InChI: InChI=1S/C20H19ClN8O4S/c1-27-16-15(18(32)28(2)20(27)33)29(10-23-16)9-13(30)24-19-26-25-14(34-19)7-8-22-17(31)11-5-3-4-6-12(11)21/h3-6,10H,7-9H2,1-2H3,(H,22,31)(H,24,26,30)
• InChIKey: JTHXCDBXKTVZQK-UHFFFAOYSA-N
• XLogP: 0.55
• TPSA: 145.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.94
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide?

The IUPAC name of 2-chloro-N-[2-[5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide (CID 17193337) is 2-chloro-N-[2-[5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide.

What is the SMILES notation for 2-chloro-N-[2-[5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide?

The canonical SMILES for 2-chloro-N-[2-[5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide is Cn1c(=O)c2c(ncn2CC(=O)Nc2nnc(CCNC(=O)c3ccccc3Cl)s2)n(C)c1=O.

What is the InChIKey of 2-chloro-N-[2-[5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide?

The InChIKey is JTHXCDBXKTVZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN8O4S/c1-27-16-15(18(32)28(2)20(27)33)29(10-23-16)9-13(30)24-19-26-25-14(34-19)7-8-22-17(31)11-5-3-4-6-12(11)21/h3-6,10H,7-9H2,1-2H3,(H,22,31)(H,24,26,30).

What are the key properties of 2-chloro-N-[2-[5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide?

2-chloro-N-[2-[5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide has a molecular weight of 502.94 g/mol, XLogP of 0.55, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-[5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide is sourced from PubChem (CID 17193337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).