2-[[2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(1-phenylethyl)benzamide

C23H27N5O2S2 — CID 46626813

About 2-[[2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(1-phenylethyl)benzamide

2-[[2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(1-phenylethyl)benzamide (PubChem CID 46626813) has the molecular formula C23H27N5O2S2 and a molecular weight of 469.64 g/mol. Its IUPAC name is 2-[[2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(1-phenylethyl)benzamide.

Molecular Properties

• Compound Name: 2-[[2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(1-phenylethyl)benzamide
• PubChem CID: 46626813
• Molecular Formula: C23H27N5O2S2
• Molecular Weight: 469.64 g/mol
• Exact Mass: 469.16
• IUPAC Name: 2-[[2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(1-phenylethyl)benzamide
• SMILES: CC(C)CNc1nnc(SCC(=O)Nc2ccccc2C(=O)NC(C)c2ccccc2)s1
• InChI: InChI=1S/C23H27N5O2S2/c1-15(2)13-24-22-27-28-23(32-22)31-14-20(29)26-19-12-8-7-11-18(19)21(30)25-16(3)17-9-5-4-6-10-17/h4-12,15-16H,13-14H2,1-3H3,(H,24,27)(H,25,30)(H,26,29)
• InChIKey: MWWJZMYTWIQZMC-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 96.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.64
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(1-phenylethyl)benzamide?

The IUPAC name of 2-[[2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(1-phenylethyl)benzamide (CID 46626813) is 2-[[2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(1-phenylethyl)benzamide.

What is the SMILES notation for 2-[[2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(1-phenylethyl)benzamide?

The canonical SMILES for 2-[[2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(1-phenylethyl)benzamide is CC(C)CNc1nnc(SCC(=O)Nc2ccccc2C(=O)NC(C)c2ccccc2)s1.

What is the InChIKey of 2-[[2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(1-phenylethyl)benzamide?

The InChIKey is MWWJZMYTWIQZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S2/c1-15(2)13-24-22-27-28-23(32-22)31-14-20(29)26-19-12-8-7-11-18(19)21(30)25-16(3)17-9-5-4-6-10-17/h4-12,15-16H,13-14H2,1-3H3,(H,24,27)(H,25,30)(H,26,29).

What are the key properties of 2-[[2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(1-phenylethyl)benzamide?

2-[[2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(1-phenylethyl)benzamide has a molecular weight of 469.64 g/mol, XLogP of 4.83, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(1-phenylethyl)benzamide is sourced from PubChem (CID 46626813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).