N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dichlorophenyl)carbamoylamino]-3-methylpentanamide

C22H21Cl2N5O4S — CID 42663250

About N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dichlorophenyl)carbamoylamino]-3-methylpentanamide

N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dichlorophenyl)carbamoylamino]-3-methylpentanamide (PubChem CID 42663250) has the molecular formula C22H21Cl2N5O4S and a molecular weight of 522.41 g/mol. Its IUPAC name is N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dichlorophenyl)carbamoylamino]-3-methylpentanamide.

Molecular Properties

• Compound Name: N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dichlorophenyl)carbamoylamino]-3-methylpentanamide
• PubChem CID: 42663250
• Molecular Formula: C22H21Cl2N5O4S
• Molecular Weight: 522.41 g/mol
• Exact Mass: 521.07
• IUPAC Name: N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dichlorophenyl)carbamoylamino]-3-methylpentanamide
• SMILES: CCC(C)C(NC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1
• InChI: InChI=1S/C22H21Cl2N5O4S/c1-3-11(2)18(26-21(31)25-13-5-6-14(23)15(24)9-13)19(30)27-22-29-28-20(34-22)12-4-7-16-17(8-12)33-10-32-16/h4-9,11,18H,3,10H2,1-2H3,(H2,25,26,31)(H,27,29,30)
• InChIKey: LDLVZSNHZIGLRY-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 114.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.41
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dichlorophenyl)carbamoylamino]-3-methylpentanamide?

The IUPAC name of N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dichlorophenyl)carbamoylamino]-3-methylpentanamide (CID 42663250) is N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dichlorophenyl)carbamoylamino]-3-methylpentanamide.

What is the SMILES notation for N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dichlorophenyl)carbamoylamino]-3-methylpentanamide?

The canonical SMILES for N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dichlorophenyl)carbamoylamino]-3-methylpentanamide is CCC(C)C(NC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1.

What is the InChIKey of N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dichlorophenyl)carbamoylamino]-3-methylpentanamide?

The InChIKey is LDLVZSNHZIGLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5O4S/c1-3-11(2)18(26-21(31)25-13-5-6-14(23)15(24)9-13)19(30)27-22-29-28-20(34-22)12-4-7-16-17(8-12)33-10-32-16/h4-9,11,18H,3,10H2,1-2H3,(H2,25,26,31)(H,27,29,30).

What are the key properties of N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dichlorophenyl)carbamoylamino]-3-methylpentanamide?

N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dichlorophenyl)carbamoylamino]-3-methylpentanamide has a molecular weight of 522.41 g/mol, XLogP of 5.42, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dichlorophenyl)carbamoylamino]-3-methylpentanamide is sourced from PubChem (CID 42663250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).