methyl 1-[2-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)acetyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]cyclopropane-1-carboxylate

C26H31N3O4S — CID 171677036

IUPACmethyl 1-[2-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)acetyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)N2CCC3(CCN(C(=O)Cc4nc(-c5ccccc5)sc4C)C3)CC2)CC1
InChIInChI=1S/C26H31N3O4S/c1-18-20(27-22(34-18)19-6-4-3-5-7-19)16-21(30)29-15-12-25(17-29)10-13-28(14-11-25)23(31)26(8-9-26)24(32)33-2/h3-7H,8-17H2,1-2H3
InChIKeyKKUWSMXEBSZAOC-UHFFFAOYSA-N
MW481.62 g/mol
LogP3.46
Rot. Bonds5

About methyl 1-[2-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)acetyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]cyclopropane-1-carboxylate

methyl 1-[2-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)acetyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]cyclopropane-1-carboxylate (PubChem CID 171677036) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is methyl 1-[2-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)acetyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)acetyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]cyclopropane-1-carboxylate
PubChem CID171677036
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC Namemethyl 1-[2-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)acetyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)N2CCC3(CCN(C(=O)Cc4nc(-c5ccccc5)sc4C)C3)CC2)CC1
InChIInChI=1S/C26H31N3O4S/c1-18-20(27-22(34-18)19-6-4-3-5-7-19)16-21(30)29-15-12-25(17-29)10-13-28(14-11-25)23(31)26(8-9-26)24(32)33-2/h3-7H,8-17H2,1-2H3
InChIKeyKKUWSMXEBSZAOC-UHFFFAOYSA-N
XLogP3.46
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)acetyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[2-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)acetyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]cyclopropane-1-carboxylate (CID 171677036) is methyl 1-[2-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)acetyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[2-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)acetyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[2-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)acetyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]cyclopropane-1-carboxylate is COC(=O)C1(C(=O)N2CCC3(CCN(C(=O)Cc4nc(-c5ccccc5)sc4C)C3)CC2)CC1.
What is the InChIKey of methyl 1-[2-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)acetyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]cyclopropane-1-carboxylate?
The InChIKey is KKUWSMXEBSZAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-18-20(27-22(34-18)19-6-4-3-5-7-19)16-21(30)29-15-12-25(17-29)10-13-28(14-11-25)23(31)26(8-9-26)24(32)33-2/h3-7H,8-17H2,1-2H3.
What are the key properties of methyl 1-[2-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)acetyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]cyclopropane-1-carboxylate?
methyl 1-[2-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)acetyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]cyclopropane-1-carboxylate has a molecular weight of 481.62 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)acetyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 171677036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).