(1-methylpyrrol-2-yl)-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone

C19H26N4OS — CID 3233572

IUPAC(1-methylpyrrol-2-yl)-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone
SMILESCn1cccc1C(=O)N1CCC2(CCCN(Cc3nccs3)C2)CC1
InChIInChI=1S/C19H26N4OS/c1-21-9-2-4-16(21)18(24)23-11-6-19(7-12-23)5-3-10-22(15-19)14-17-20-8-13-25-17/h2,4,8-9,13H,3,5-7,10-12,14-15H2,1H3
InChIKeyGSGSSQVAZQNKKR-UHFFFAOYSA-N
MW358.51 g/mol
LogP3.00
Rot. Bonds3

About (1-methylpyrrol-2-yl)-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone

(1-methylpyrrol-2-yl)-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone (PubChem CID 3233572) has the molecular formula C19H26N4OS and a molecular weight of 358.51 g/mol. Its IUPAC name is (1-methylpyrrol-2-yl)-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone.

Molecular Properties

Compound Name(1-methylpyrrol-2-yl)-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone
PubChem CID3233572
Molecular FormulaC19H26N4OS
Molecular Weight358.51 g/mol
Exact Mass358.18
IUPAC Name(1-methylpyrrol-2-yl)-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone
SMILESCn1cccc1C(=O)N1CCC2(CCCN(Cc3nccs3)C2)CC1
InChIInChI=1S/C19H26N4OS/c1-21-9-2-4-16(21)18(24)23-11-6-19(7-12-23)5-3-10-22(15-19)14-17-20-8-13-25-17/h2,4,8-9,13H,3,5-7,10-12,14-15H2,1H3
InChIKeyGSGSSQVAZQNKKR-UHFFFAOYSA-N
XLogP3.00
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-methylpyrrol-2-yl)-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone?
The IUPAC name of (1-methylpyrrol-2-yl)-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone (CID 3233572) is (1-methylpyrrol-2-yl)-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone.
What is the SMILES notation for (1-methylpyrrol-2-yl)-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone?
The canonical SMILES for (1-methylpyrrol-2-yl)-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone is Cn1cccc1C(=O)N1CCC2(CCCN(Cc3nccs3)C2)CC1.
What is the InChIKey of (1-methylpyrrol-2-yl)-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone?
The InChIKey is GSGSSQVAZQNKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS/c1-21-9-2-4-16(21)18(24)23-11-6-19(7-12-23)5-3-10-22(15-19)14-17-20-8-13-25-17/h2,4,8-9,13H,3,5-7,10-12,14-15H2,1H3.
What are the key properties of (1-methylpyrrol-2-yl)-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone?
(1-methylpyrrol-2-yl)-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone has a molecular weight of 358.51 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrrol-2-yl)-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone is sourced from PubChem (CID 3233572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).