(2S)-2-[(2,6-dichlorophenyl)carbamoylamino]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide

C25H21Cl2N5O2S — CID 98425713

About (2S)-2-[(2,6-dichlorophenyl)carbamoylamino]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide

(2S)-2-[(2,6-dichlorophenyl)carbamoylamino]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide (PubChem CID 98425713) has the molecular formula C25H21Cl2N5O2S and a molecular weight of 526.45 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorophenyl)carbamoylamino]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(2,6-dichlorophenyl)carbamoylamino]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
• PubChem CID: 98425713
• Molecular Formula: C25H21Cl2N5O2S
• Molecular Weight: 526.45 g/mol
• Exact Mass: 525.08
• IUPAC Name: (2S)-2-[(2,6-dichlorophenyl)carbamoylamino]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
• SMILES: Cc1cccc(-c2nnc(NC(=O)[C@H](Cc3ccccc3)NC(=O)Nc3c(Cl)cccc3Cl)s2)c1
• InChI: InChI=1S/C25H21Cl2N5O2S/c1-15-7-5-10-17(13-15)23-31-32-25(35-23)30-22(33)20(14-16-8-3-2-4-9-16)28-24(34)29-21-18(26)11-6-12-19(21)27/h2-13,20H,14H2,1H3,(H2,28,29,34)(H,30,32,33)/t20-/m0/s1
• InChIKey: VDBRDHQVXKITFX-FQEVSTJZSA-N
• XLogP: 6.19
• TPSA: 96.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.45
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorophenyl)carbamoylamino]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-[(2,6-dichlorophenyl)carbamoylamino]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide (CID 98425713) is (2S)-2-[(2,6-dichlorophenyl)carbamoylamino]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[(2,6-dichlorophenyl)carbamoylamino]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[(2,6-dichlorophenyl)carbamoylamino]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide is Cc1cccc(-c2nnc(NC(=O)[C@H](Cc3ccccc3)NC(=O)Nc3c(Cl)cccc3Cl)s2)c1.

What is the InChIKey of (2S)-2-[(2,6-dichlorophenyl)carbamoylamino]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?

The InChIKey is VDBRDHQVXKITFX-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H21Cl2N5O2S/c1-15-7-5-10-17(13-15)23-31-32-25(35-23)30-22(33)20(14-16-8-3-2-4-9-16)28-24(34)29-21-18(26)11-6-12-19(21)27/h2-13,20H,14H2,1H3,(H2,28,29,34)(H,30,32,33)/t20-/m0/s1.

What are the key properties of (2S)-2-[(2,6-dichlorophenyl)carbamoylamino]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?

(2S)-2-[(2,6-dichlorophenyl)carbamoylamino]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide has a molecular weight of 526.45 g/mol, XLogP of 6.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2,6-dichlorophenyl)carbamoylamino]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 98425713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).