N-(cyclopropylmethyl)-2-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1H-diazete-4-carboxamide

C₂₂H₂₅F₃N₆O₃S — CID 154982543

About N-(cyclopropylmethyl)-2-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1H-diazete-4-carboxamide

N-(cyclopropylmethyl)-2-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1H-diazete-4-carboxamide (PubChem CID 154982543) has the molecular formula C₂₂H₂₅F₃N₆O₃S and a molecular weight of 510.54 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1H-diazete-4-carboxamide.

Molecular Properties

• Compound Name: N-(cyclopropylmethyl)-2-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1H-diazete-4-carboxamide
• PubChem CID: 154982543
• Molecular Formula: C₂₂H₂₅F₃N₆O₃S
• Molecular Weight: 510.54 g/mol
• Exact Mass: 510.17
• IUPAC Name: N-(cyclopropylmethyl)-2-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1H-diazete-4-carboxamide
• SMILES: O=C(Cc1cccc(OC(F)(F)F)c1)Nc1nnc(CCCCn2cc(C(=O)NCC3CC3)[nH]2)s1
• InChI: InChI=1S/C22H25F3N6O3S/c23-22(24,25)34-16-5-3-4-15(10-16)11-18(32)27-21-29-28-19(35-21)6-1-2-9-31-13-17(30-31)20(33)26-12-14-7-8-14/h3-5,10,13-14,30H,1-2,6-9,11-12H2,(H,26,33)(H,27,29,32)
• InChIKey: RAFMAQTXYMQRIY-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 113.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.54
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1H-diazete-4-carboxamide?

The IUPAC name of N-(cyclopropylmethyl)-2-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1H-diazete-4-carboxamide (CID 154982543) is N-(cyclopropylmethyl)-2-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1H-diazete-4-carboxamide.

What is the SMILES notation for N-(cyclopropylmethyl)-2-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1H-diazete-4-carboxamide?

The canonical SMILES for N-(cyclopropylmethyl)-2-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1H-diazete-4-carboxamide is O=C(Cc1cccc(OC(F)(F)F)c1)Nc1nnc(CCCCn2cc(C(=O)NCC3CC3)[nH]2)s1.

What is the InChIKey of N-(cyclopropylmethyl)-2-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1H-diazete-4-carboxamide?

The InChIKey is RAFMAQTXYMQRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O3S/c23-22(24,25)34-16-5-3-4-15(10-16)11-18(32)27-21-29-28-19(35-21)6-1-2-9-31-13-17(30-31)20(33)26-12-14-7-8-14/h3-5,10,13-14,30H,1-2,6-9,11-12H2,(H,26,33)(H,27,29,32).

What are the key properties of N-(cyclopropylmethyl)-2-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1H-diazete-4-carboxamide?

N-(cyclopropylmethyl)-2-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1H-diazete-4-carboxamide has a molecular weight of 510.54 g/mol, XLogP of 3.91, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclopropylmethyl)-2-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1H-diazete-4-carboxamide is sourced from PubChem (CID 154982543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154982543 — identifiers, structure, computed properties (public domain)

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