1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-[(4-propan-2-ylthiadiazolidin-5-yl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide

C19H33N5O4S2 — CID 140835528

About 1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-[(4-propan-2-ylthiadiazolidin-5-yl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide

1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-[(4-propan-2-ylthiadiazolidin-5-yl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide (PubChem CID 140835528) has the molecular formula C19H33N5O4S2 and a molecular weight of 459.64 g/mol. Its IUPAC name is 1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-[(4-propan-2-ylthiadiazolidin-5-yl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide.

Molecular Properties

• Compound Name: 1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-[(4-propan-2-ylthiadiazolidin-5-yl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
• PubChem CID: 140835528
• Molecular Formula: C19H33N5O4S2
• Molecular Weight: 459.64 g/mol
• Exact Mass: 459.20
• IUPAC Name: 1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-[(4-propan-2-ylthiadiazolidin-5-yl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
• SMILES: CC(C)C1NNSC1CN1C(=O)C2CC(S(=O)(=O)NC3(C)CC3)CCC2N(C)C1=O
• InChI: InChI=1S/C19H33N5O4S2/c1-11(2)16-15(29-22-20-16)10-24-17(25)13-9-12(5-6-14(13)23(4)18(24)26)30(27,28)21-19(3)7-8-19/h11-16,20-22H,5-10H2,1-4H3
• InChIKey: QYQXKYHXFYNJKS-UHFFFAOYSA-N
• XLogP: 1.04
• TPSA: 110.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.64
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-[(4-propan-2-ylthiadiazolidin-5-yl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide (CID 140835528) is 1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-[(4-propan-2-ylthiadiazolidin-5-yl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide.

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

The canonical SMILES for 1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-[(4-propan-2-ylthiadiazolidin-5-yl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide is CC(C)C1NNSC1CN1C(=O)C2CC(S(=O)(=O)NC3(C)CC3)CCC2N(C)C1=O.

What is the InChIKey of 1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-[(4-propan-2-ylthiadiazolidin-5-yl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?

The InChIKey is QYQXKYHXFYNJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O4S2/c1-11(2)16-15(29-22-20-16)10-24-17(25)13-9-12(5-6-14(13)23(4)18(24)26)30(27,28)21-19(3)7-8-19/h11-16,20-22H,5-10H2,1-4H3.

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

1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-[(4-propan-2-ylthiadiazolidin-5-yl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide has a molecular weight of 459.64 g/mol, XLogP of 1.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-[(4-propan-2-ylthiadiazolidin-5-yl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide is sourced from PubChem (CID 140835528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).