1-tert-butyl-3-[5-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]urea

C15H25N5O3S2 — CID 7385398

About 1-tert-butyl-3-[5-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]urea

1-tert-butyl-3-[5-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]urea (PubChem CID 7385398) has the molecular formula C15H25N5O3S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 1-tert-butyl-3-[5-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-tert-butyl-3-[5-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]urea
• PubChem CID: 7385398
• Molecular Formula: C15H25N5O3S2
• Molecular Weight: 387.53 g/mol
• Exact Mass: 387.14
• IUPAC Name: 1-tert-butyl-3-[5-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]urea
• SMILES: C[C@H]1CN(C(=O)CSc2nnc(NC(=O)NC(C)(C)C)s2)C[C@H](C)O1
• InChI: InChI=1S/C15H25N5O3S2/c1-9-6-20(7-10(2)23-9)11(21)8-24-14-19-18-13(25-14)16-12(22)17-15(3,4)5/h9-10H,6-8H2,1-5H3,(H2,16,17,18,22)/t9-,10-/m0/s1
• InChIKey: BUWQCGQTYKJZAH-UWVGGRQHSA-N
• XLogP: 2.19
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.53
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[5-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]urea?

The IUPAC name of 1-tert-butyl-3-[5-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]urea (CID 7385398) is 1-tert-butyl-3-[5-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]urea.

What is the SMILES notation for 1-tert-butyl-3-[5-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]urea?

The canonical SMILES for 1-tert-butyl-3-[5-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]urea is C[C@H]1CN(C(=O)CSc2nnc(NC(=O)NC(C)(C)C)s2)C[C@H](C)O1.

What is the InChIKey of 1-tert-butyl-3-[5-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]urea?

The InChIKey is BUWQCGQTYKJZAH-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H25N5O3S2/c1-9-6-20(7-10(2)23-9)11(21)8-24-14-19-18-13(25-14)16-12(22)17-15(3,4)5/h9-10H,6-8H2,1-5H3,(H2,16,17,18,22)/t9-,10-/m0/s1.

What are the key properties of 1-tert-butyl-3-[5-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]urea?

1-tert-butyl-3-[5-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 387.53 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-3-[5-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 7385398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).