N,N-dimethyl-4-[5-[[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide

C23H29F3N8O5S — CID 122500894

About N,N-dimethyl-4-[5-[[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide

N,N-dimethyl-4-[5-[[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide (PubChem CID 122500894) has the molecular formula C23H29F3N8O5S and a molecular weight of 586.60 g/mol. Its IUPAC name is N,N-dimethyl-4-[5-[[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N,N-dimethyl-4-[5-[[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide
• PubChem CID: 122500894
• Molecular Formula: C23H29F3N8O5S
• Molecular Weight: 586.60 g/mol
• Exact Mass: 586.19
• IUPAC Name: N,N-dimethyl-4-[5-[[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide
• SMILES: CN(C)C(=O)N1CCN(c2nnc(NC(=O)c3ccc(OC(F)(F)F)c(NC(=O)CN4CCOCC4)c3)s2)CC1
• InChI: InChI=1S/C23H29F3N8O5S/c1-31(2)22(37)34-7-5-33(6-8-34)21-30-29-20(40-21)28-19(36)15-3-4-17(39-23(24,25)26)16(13-15)27-18(35)14-32-9-11-38-12-10-32/h3-4,13H,5-12,14H2,1-2H3,(H,27,35)(H,28,29,36)
• InChIKey: MFWBFZUZZJAFQP-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 132.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.60
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[5-[[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide?

The IUPAC name of N,N-dimethyl-4-[5-[[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide (CID 122500894) is N,N-dimethyl-4-[5-[[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide.

What is the SMILES notation for N,N-dimethyl-4-[5-[[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide?

The canonical SMILES for N,N-dimethyl-4-[5-[[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide is CN(C)C(=O)N1CCN(c2nnc(NC(=O)c3ccc(OC(F)(F)F)c(NC(=O)CN4CCOCC4)c3)s2)CC1.

What is the InChIKey of N,N-dimethyl-4-[5-[[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide?

The InChIKey is MFWBFZUZZJAFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N8O5S/c1-31(2)22(37)34-7-5-33(6-8-34)21-30-29-20(40-21)28-19(36)15-3-4-17(39-23(24,25)26)16(13-15)27-18(35)14-32-9-11-38-12-10-32/h3-4,13H,5-12,14H2,1-2H3,(H,27,35)(H,28,29,36).

What are the key properties of N,N-dimethyl-4-[5-[[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide?

N,N-dimethyl-4-[5-[[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide has a molecular weight of 586.60 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-4-[5-[[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 122500894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).