4-(1-bicyclo[1.1.1]pentanylamino)-N-[5-(1,3-diaminoprop-2-enylideneamino)-1,3,4-thiadiazol-2-yl]-5-(2-hydroxyethoxy)-6-oxopyran-2-carboxamide

C18H21N7O5S — CID 174343065

About 4-(1-bicyclo[1.1.1]pentanylamino)-N-[5-(1,3-diaminoprop-2-enylideneamino)-1,3,4-thiadiazol-2-yl]-5-(2-hydroxyethoxy)-6-oxopyran-2-carboxamide

4-(1-bicyclo[1.1.1]pentanylamino)-N-[5-(1,3-diaminoprop-2-enylideneamino)-1,3,4-thiadiazol-2-yl]-5-(2-hydroxyethoxy)-6-oxopyran-2-carboxamide (PubChem CID 174343065) has the molecular formula C18H21N7O5S and a molecular weight of 447.48 g/mol. Its IUPAC name is 4-(1-bicyclo[1.1.1]pentanylamino)-N-[5-(1,3-diaminoprop-2-enylideneamino)-1,3,4-thiadiazol-2-yl]-5-(2-hydroxyethoxy)-6-oxopyran-2-carboxamide.

Molecular Properties

• Compound Name: 4-(1-bicyclo[1.1.1]pentanylamino)-N-[5-(1,3-diaminoprop-2-enylideneamino)-1,3,4-thiadiazol-2-yl]-5-(2-hydroxyethoxy)-6-oxopyran-2-carboxamide
• PubChem CID: 174343065
• Molecular Formula: C18H21N7O5S
• Molecular Weight: 447.48 g/mol
• Exact Mass: 447.13
• IUPAC Name: 4-(1-bicyclo[1.1.1]pentanylamino)-N-[5-(1,3-diaminoprop-2-enylideneamino)-1,3,4-thiadiazol-2-yl]-5-(2-hydroxyethoxy)-6-oxopyran-2-carboxamide
• SMILES: NC=CC(N)=Nc1nnc(NC(=O)c2cc(NC34CC(C3)C4)c(OCCO)c(=O)o2)s1
• InChI: InChI=1S/C18H21N7O5S/c19-2-1-12(20)21-16-24-25-17(31-16)22-14(27)11-5-10(23-18-6-9(7-18)8-18)13(15(28)30-11)29-4-3-26/h1-2,5,9,23,26H,3-4,6-8,19H2,(H2,20,21,24)(H,22,25,27)
• InChIKey: HCCGZLGTGPKFPX-UHFFFAOYSA-N
• XLogP: 0.54
• TPSA: 190.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.48
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1-bicyclo[1.1.1]pentanylamino)-N-[5-(1,3-diaminoprop-2-enylideneamino)-1,3,4-thiadiazol-2-yl]-5-(2-hydroxyethoxy)-6-oxopyran-2-carboxamide?

The IUPAC name of 4-(1-bicyclo[1.1.1]pentanylamino)-N-[5-(1,3-diaminoprop-2-enylideneamino)-1,3,4-thiadiazol-2-yl]-5-(2-hydroxyethoxy)-6-oxopyran-2-carboxamide (CID 174343065) is 4-(1-bicyclo[1.1.1]pentanylamino)-N-[5-(1,3-diaminoprop-2-enylideneamino)-1,3,4-thiadiazol-2-yl]-5-(2-hydroxyethoxy)-6-oxopyran-2-carboxamide.

What is the SMILES notation for 4-(1-bicyclo[1.1.1]pentanylamino)-N-[5-(1,3-diaminoprop-2-enylideneamino)-1,3,4-thiadiazol-2-yl]-5-(2-hydroxyethoxy)-6-oxopyran-2-carboxamide?

The canonical SMILES for 4-(1-bicyclo[1.1.1]pentanylamino)-N-[5-(1,3-diaminoprop-2-enylideneamino)-1,3,4-thiadiazol-2-yl]-5-(2-hydroxyethoxy)-6-oxopyran-2-carboxamide is NC=CC(N)=Nc1nnc(NC(=O)c2cc(NC34CC(C3)C4)c(OCCO)c(=O)o2)s1.

What is the InChIKey of 4-(1-bicyclo[1.1.1]pentanylamino)-N-[5-(1,3-diaminoprop-2-enylideneamino)-1,3,4-thiadiazol-2-yl]-5-(2-hydroxyethoxy)-6-oxopyran-2-carboxamide?

The InChIKey is HCCGZLGTGPKFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O5S/c19-2-1-12(20)21-16-24-25-17(31-16)22-14(27)11-5-10(23-18-6-9(7-18)8-18)13(15(28)30-11)29-4-3-26/h1-2,5,9,23,26H,3-4,6-8,19H2,(H2,20,21,24)(H,22,25,27).

What are the key properties of 4-(1-bicyclo[1.1.1]pentanylamino)-N-[5-(1,3-diaminoprop-2-enylideneamino)-1,3,4-thiadiazol-2-yl]-5-(2-hydroxyethoxy)-6-oxopyran-2-carboxamide?

4-(1-bicyclo[1.1.1]pentanylamino)-N-[5-(1,3-diaminoprop-2-enylideneamino)-1,3,4-thiadiazol-2-yl]-5-(2-hydroxyethoxy)-6-oxopyran-2-carboxamide has a molecular weight of 447.48 g/mol, XLogP of 0.54, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-bicyclo[1.1.1]pentanylamino)-N-[5-(1,3-diaminoprop-2-enylideneamino)-1,3,4-thiadiazol-2-yl]-5-(2-hydroxyethoxy)-6-oxopyran-2-carboxamide is sourced from PubChem (CID 174343065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).