3-[(5-ethyl-1,3,4-thiadiazolidin-2-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide

C18H30FN5O4S2 — CID 140835761

About 3-[(5-ethyl-1,3,4-thiadiazolidin-2-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide

3-[(5-ethyl-1,3,4-thiadiazolidin-2-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide (PubChem CID 140835761) has the molecular formula C18H30FN5O4S2 and a molecular weight of 463.60 g/mol. Its IUPAC name is 3-[(5-ethyl-1,3,4-thiadiazolidin-2-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide.

Molecular Properties

• Compound Name: 3-[(5-ethyl-1,3,4-thiadiazolidin-2-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
• PubChem CID: 140835761
• Molecular Formula: C18H30FN5O4S2
• Molecular Weight: 463.60 g/mol
• Exact Mass: 463.17
• IUPAC Name: 3-[(5-ethyl-1,3,4-thiadiazolidin-2-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
• SMILES: CCC1NNC(CN2C(=O)C3CC(S(=O)(=O)NC4(CF)CC4)CCC3N(C)C2=O)S1
• InChI: InChI=1S/C18H30FN5O4S2/c1-3-14-20-21-15(29-14)9-24-16(25)12-8-11(4-5-13(12)23(2)17(24)26)30(27,28)22-18(10-19)6-7-18/h11-15,20-22H,3-10H2,1-2H3
• InChIKey: AHXYQUWZEMVZGQ-UHFFFAOYSA-N
• XLogP: 0.74
• TPSA: 110.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.60
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethyl-1,3,4-thiadiazolidin-2-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?

The IUPAC name of 3-[(5-ethyl-1,3,4-thiadiazolidin-2-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide (CID 140835761) is 3-[(5-ethyl-1,3,4-thiadiazolidin-2-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide.

What is the SMILES notation for 3-[(5-ethyl-1,3,4-thiadiazolidin-2-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?

The canonical SMILES for 3-[(5-ethyl-1,3,4-thiadiazolidin-2-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide is CCC1NNC(CN2C(=O)C3CC(S(=O)(=O)NC4(CF)CC4)CCC3N(C)C2=O)S1.

What is the InChIKey of 3-[(5-ethyl-1,3,4-thiadiazolidin-2-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?

The InChIKey is AHXYQUWZEMVZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30FN5O4S2/c1-3-14-20-21-15(29-14)9-24-16(25)12-8-11(4-5-13(12)23(2)17(24)26)30(27,28)22-18(10-19)6-7-18/h11-15,20-22H,3-10H2,1-2H3.

What are the key properties of 3-[(5-ethyl-1,3,4-thiadiazolidin-2-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?

3-[(5-ethyl-1,3,4-thiadiazolidin-2-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide has a molecular weight of 463.60 g/mol, XLogP of 0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-ethyl-1,3,4-thiadiazolidin-2-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide is sourced from PubChem (CID 140835761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).