(2S,3R)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide

C22H23Cl2N5O2S — CID 92517064

About (2S,3R)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide

(2S,3R)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide (PubChem CID 92517064) has the molecular formula C22H23Cl2N5O2S and a molecular weight of 492.43 g/mol. Its IUPAC name is (2S,3R)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide.

Molecular Properties

• Compound Name: (2S,3R)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
• PubChem CID: 92517064
• Molecular Formula: C22H23Cl2N5O2S
• Molecular Weight: 492.43 g/mol
• Exact Mass: 491.09
• IUPAC Name: (2S,3R)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
• SMILES: CC[C@@H](C)[C@H](NC(=O)Nc1ccc(C)c(Cl)c1)C(=O)Nc1nnc(-c2cccc(Cl)c2)s1
• InChI: InChI=1S/C22H23Cl2N5O2S/c1-4-12(2)18(26-21(31)25-16-9-8-13(3)17(24)11-16)19(30)27-22-29-28-20(32-22)14-6-5-7-15(23)10-14/h5-12,18H,4H2,1-3H3,(H2,25,26,31)(H,27,29,30)/t12-,18+/m1/s1
• InChIKey: AIPMLTYKAIRJCR-XIKOKIGWSA-N
• XLogP: 6.00
• TPSA: 96.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.43
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide?

The IUPAC name of (2S,3R)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide (CID 92517064) is (2S,3R)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide.

What is the SMILES notation for (2S,3R)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide?

The canonical SMILES for (2S,3R)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide is CC[C@@H](C)[C@H](NC(=O)Nc1ccc(C)c(Cl)c1)C(=O)Nc1nnc(-c2cccc(Cl)c2)s1.

What is the InChIKey of (2S,3R)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide?

The InChIKey is AIPMLTYKAIRJCR-XIKOKIGWSA-N. The full InChI is InChI=1S/C22H23Cl2N5O2S/c1-4-12(2)18(26-21(31)25-16-9-8-13(3)17(24)11-16)19(30)27-22-29-28-20(32-22)14-6-5-7-15(23)10-14/h5-12,18H,4H2,1-3H3,(H2,25,26,31)(H,27,29,30)/t12-,18+/m1/s1.

What are the key properties of (2S,3R)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide?

(2S,3R)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide has a molecular weight of 492.43 g/mol, XLogP of 6.00, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide is sourced from PubChem (CID 92517064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).