(2R)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanamide

C27H28N6O3S — CID 93101509

About (2R)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanamide

(2R)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanamide (PubChem CID 93101509) has the molecular formula C27H28N6O3S and a molecular weight of 516.63 g/mol. Its IUPAC name is (2R)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanamide
• PubChem CID: 93101509
• Molecular Formula: C27H28N6O3S
• Molecular Weight: 516.63 g/mol
• Exact Mass: 516.19
• IUPAC Name: (2R)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanamide
• SMILES: COc1cccc(NC(=O)N[C@H](Cc2ccccc2)C(=O)Nc2nnc(-c3ccc(N(C)C)cc3)s2)c1
• InChI: InChI=1S/C27H28N6O3S/c1-33(2)21-14-12-19(13-15-21)25-31-32-27(37-25)30-24(34)23(16-18-8-5-4-6-9-18)29-26(35)28-20-10-7-11-22(17-20)36-3/h4-15,17,23H,16H2,1-3H3,(H2,28,29,35)(H,30,32,34)/t23-/m1/s1
• InChIKey: ATGAMZIVJPIESO-HSZRJFAPSA-N
• XLogP: 4.65
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.63
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanamide (CID 93101509) is (2R)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanamide is COc1cccc(NC(=O)N[C@H](Cc2ccccc2)C(=O)Nc2nnc(-c3ccc(N(C)C)cc3)s2)c1.

What is the InChIKey of (2R)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanamide?

The InChIKey is ATGAMZIVJPIESO-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H28N6O3S/c1-33(2)21-14-12-19(13-15-21)25-31-32-27(37-25)30-24(34)23(16-18-8-5-4-6-9-18)29-26(35)28-20-10-7-11-22(17-20)36-3/h4-15,17,23H,16H2,1-3H3,(H2,28,29,35)(H,30,32,34)/t23-/m1/s1.

What are the key properties of (2R)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanamide?

(2R)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanamide has a molecular weight of 516.63 g/mol, XLogP of 4.65, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanamide is sourced from PubChem (CID 93101509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).