[4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone

C20H26N4O2S — CID 146067687

IUPAC[4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CC(c3nncn3CC3CC3)C3(CCOCC3)C2)s1
InChIInChI=1S/C20H26N4O2S/c1-14-2-5-17(27-14)19(25)23-11-16(20(12-23)6-8-26-9-7-20)18-22-21-13-24(18)10-15-3-4-15/h2,5,13,15-16H,3-4,6-12H2,1H3
InChIKeyQSDZDFJKPZVKCU-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.09
Rot. Bonds4

About [4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone

[4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 146067687) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is [4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID146067687
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Name[4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CC(c3nncn3CC3CC3)C3(CCOCC3)C2)s1
InChIInChI=1S/C20H26N4O2S/c1-14-2-5-17(27-14)19(25)23-11-16(20(12-23)6-8-26-9-7-20)18-22-21-13-24(18)10-15-3-4-15/h2,5,13,15-16H,3-4,6-12H2,1H3
InChIKeyQSDZDFJKPZVKCU-UHFFFAOYSA-N
XLogP3.09
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone (CID 146067687) is [4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone is Cc1ccc(C(=O)N2CC(c3nncn3CC3CC3)C3(CCOCC3)C2)s1.
What is the InChIKey of [4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is QSDZDFJKPZVKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-14-2-5-17(27-14)19(25)23-11-16(20(12-23)6-8-26-9-7-20)18-22-21-13-24(18)10-15-3-4-15/h2,5,13,15-16H,3-4,6-12H2,1H3.
What are the key properties of [4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone?
[4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 386.52 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 146067687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).