1-(2,5-dihydropyrrol-1-yl)-2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]ethanone

C20H29N3OS — CID 97412472

IUPAC1-(2,5-dihydropyrrol-1-yl)-2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]ethanone
SMILESO=C(CC1CCC2(CC1)CCN(Cc1nccs1)CC2)N1CC=CC1
InChIInChI=1S/C20H29N3OS/c24-19(23-10-1-2-11-23)15-17-3-5-20(6-4-17)7-12-22(13-8-20)16-18-21-9-14-25-18/h1-2,9,14,17H,3-8,10-13,15-16H2
InChIKeySNOXIIHTEKFZDN-UHFFFAOYSA-N
MW359.54 g/mol
LogP3.70
Rot. Bonds4

About 1-(2,5-dihydropyrrol-1-yl)-2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]ethanone

1-(2,5-dihydropyrrol-1-yl)-2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]ethanone (PubChem CID 97412472) has the molecular formula C20H29N3OS and a molecular weight of 359.54 g/mol. Its IUPAC name is 1-(2,5-dihydropyrrol-1-yl)-2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]ethanone.

Molecular Properties

Compound Name1-(2,5-dihydropyrrol-1-yl)-2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]ethanone
PubChem CID97412472
Molecular FormulaC20H29N3OS
Molecular Weight359.54 g/mol
Exact Mass359.20
IUPAC Name1-(2,5-dihydropyrrol-1-yl)-2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]ethanone
SMILESO=C(CC1CCC2(CC1)CCN(Cc1nccs1)CC2)N1CC=CC1
InChIInChI=1S/C20H29N3OS/c24-19(23-10-1-2-11-23)15-17-3-5-20(6-4-17)7-12-22(13-8-20)16-18-21-9-14-25-18/h1-2,9,14,17H,3-8,10-13,15-16H2
InChIKeySNOXIIHTEKFZDN-UHFFFAOYSA-N
XLogP3.70
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dihydropyrrol-1-yl)-2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]ethanone?
The IUPAC name of 1-(2,5-dihydropyrrol-1-yl)-2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]ethanone (CID 97412472) is 1-(2,5-dihydropyrrol-1-yl)-2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]ethanone.
What is the SMILES notation for 1-(2,5-dihydropyrrol-1-yl)-2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]ethanone?
The canonical SMILES for 1-(2,5-dihydropyrrol-1-yl)-2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]ethanone is O=C(CC1CCC2(CC1)CCN(Cc1nccs1)CC2)N1CC=CC1.
What is the InChIKey of 1-(2,5-dihydropyrrol-1-yl)-2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]ethanone?
The InChIKey is SNOXIIHTEKFZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3OS/c24-19(23-10-1-2-11-23)15-17-3-5-20(6-4-17)7-12-22(13-8-20)16-18-21-9-14-25-18/h1-2,9,14,17H,3-8,10-13,15-16H2.
What are the key properties of 1-(2,5-dihydropyrrol-1-yl)-2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]ethanone?
1-(2,5-dihydropyrrol-1-yl)-2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]ethanone has a molecular weight of 359.54 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dihydropyrrol-1-yl)-2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]ethanone is sourced from PubChem (CID 97412472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).