trans-methyl (1R,2R)-2-[5-[6-chloro-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxylate

C15H15ClN4O3S — CID 146382380

About trans-methyl (1R,2R)-2-[5-[6-chloro-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxylate

trans-methyl (1R,2R)-2-[5-[6-chloro-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxylate (PubChem CID 146382380) has the molecular formula C15H15ClN4O3S and a molecular weight of 366.83 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-[5-[6-chloro-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-methyl (1R,2R)-2-[5-[6-chloro-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxylate
• PubChem CID: 146382380
• Molecular Formula: C15H15ClN4O3S
• Molecular Weight: 366.83 g/mol
• Exact Mass: 366.06
• IUPAC Name: trans-methyl (1R,2R)-2-[5-[6-chloro-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxylate
• SMILES: COC(=O)[C@@H]1C[C@H]1c1nnc(-c2cnc(Cl)cc2NC2COC2)s1
• InChI: InChI=1S/C15H15ClN4O3S/c1-22-15(21)9-2-8(9)13-19-20-14(24-13)10-4-17-12(16)3-11(10)18-7-5-23-6-7/h3-4,7-9H,2,5-6H2,1H3,(H,17,18)/t8-,9-/m1/s1
• InChIKey: BRXGAIHYSOCPLJ-RKDXNWHRSA-N
• XLogP: 2.34
• TPSA: 86.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.83
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-2-[5-[6-chloro-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxylate?

The IUPAC name of trans-methyl (1R,2R)-2-[5-[6-chloro-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxylate (CID 146382380) is trans-methyl (1R,2R)-2-[5-[6-chloro-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxylate.

What is the SMILES notation for trans-methyl (1R,2R)-2-[5-[6-chloro-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxylate?

The canonical SMILES for trans-methyl (1R,2R)-2-[5-[6-chloro-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxylate is COC(=O)[C@@H]1C[C@H]1c1nnc(-c2cnc(Cl)cc2NC2COC2)s1.

What is the InChIKey of trans-methyl (1R,2R)-2-[5-[6-chloro-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxylate?

The InChIKey is BRXGAIHYSOCPLJ-RKDXNWHRSA-N. The full InChI is InChI=1S/C15H15ClN4O3S/c1-22-15(21)9-2-8(9)13-19-20-14(24-13)10-4-17-12(16)3-11(10)18-7-5-23-6-7/h3-4,7-9H,2,5-6H2,1H3,(H,17,18)/t8-,9-/m1/s1.

What are the key properties of trans-methyl (1R,2R)-2-[5-[6-chloro-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxylate?

trans-methyl (1R,2R)-2-[5-[6-chloro-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxylate has a molecular weight of 366.83 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-methyl (1R,2R)-2-[5-[6-chloro-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 146382380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).