1,1-dimethyl-3-[(5S,9S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea

C16H26N4O2S — CID 125237918

About 1,1-dimethyl-3-[(5S,9S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea

1,1-dimethyl-3-[(5S,9S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea (PubChem CID 125237918) has the molecular formula C16H26N4O2S and a molecular weight of 338.48 g/mol. Its IUPAC name is 1,1-dimethyl-3-[(5S,9S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea.

Molecular Properties

• Compound Name: 1,1-dimethyl-3-[(5S,9S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea
• PubChem CID: 125237918
• Molecular Formula: C16H26N4O2S
• Molecular Weight: 338.48 g/mol
• Exact Mass: 338.18
• IUPAC Name: 1,1-dimethyl-3-[(5S,9S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea
• SMILES: Cc1csc(CN2CC[C@]3(C[C@@H](NC(=O)N(C)C)CCO3)C2)n1
• InChI: InChI=1S/C16H26N4O2S/c1-12-10-23-14(17-12)9-20-6-5-16(11-20)8-13(4-7-22-16)18-15(21)19(2)3/h10,13H,4-9,11H2,1-3H3,(H,18,21)/t13-,16-/m0/s1
• InChIKey: FRVFSOMYBVJUNG-BBRMVZONSA-N
• XLogP: 1.85
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.48
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[(5S,9S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea?

The IUPAC name of 1,1-dimethyl-3-[(5S,9S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea (CID 125237918) is 1,1-dimethyl-3-[(5S,9S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea.

What is the SMILES notation for 1,1-dimethyl-3-[(5S,9S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea?

The canonical SMILES for 1,1-dimethyl-3-[(5S,9S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea is Cc1csc(CN2CC[C@]3(C[C@@H](NC(=O)N(C)C)CCO3)C2)n1.

What is the InChIKey of 1,1-dimethyl-3-[(5S,9S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea?

The InChIKey is FRVFSOMYBVJUNG-BBRMVZONSA-N. The full InChI is InChI=1S/C16H26N4O2S/c1-12-10-23-14(17-12)9-20-6-5-16(11-20)8-13(4-7-22-16)18-15(21)19(2)3/h10,13H,4-9,11H2,1-3H3,(H,18,21)/t13-,16-/m0/s1.

What are the key properties of 1,1-dimethyl-3-[(5S,9S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea?

1,1-dimethyl-3-[(5S,9S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea has a molecular weight of 338.48 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-dimethyl-3-[(5S,9S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea is sourced from PubChem (CID 125237918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).