2-[[9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole

C18H27N5S — CID 97450346

IUPAC2-[[9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole
SMILESCn1ccnc1CN1CCC2(CCN(Cc3nccs3)CC2)CC1
InChIInChI=1S/C18H27N5S/c1-21-12-6-19-16(21)14-22-8-2-18(3-9-22)4-10-23(11-5-18)15-17-20-7-13-24-17/h6-7,12-13H,2-5,8-11,14-15H2,1H3
InChIKeyIJWUQBKLTRVERW-UHFFFAOYSA-N
MW345.52 g/mol
LogP2.75
Rot. Bonds4

About 2-[[9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole

2-[[9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole (PubChem CID 97450346) has the molecular formula C18H27N5S and a molecular weight of 345.52 g/mol. Its IUPAC name is 2-[[9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole
PubChem CID97450346
Molecular FormulaC18H27N5S
Molecular Weight345.52 g/mol
Exact Mass345.20
IUPAC Name2-[[9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole
SMILESCn1ccnc1CN1CCC2(CCN(Cc3nccs3)CC2)CC1
InChIInChI=1S/C18H27N5S/c1-21-12-6-19-16(21)14-22-8-2-18(3-9-22)4-10-23(11-5-18)15-17-20-7-13-24-17/h6-7,12-13H,2-5,8-11,14-15H2,1H3
InChIKeyIJWUQBKLTRVERW-UHFFFAOYSA-N
XLogP2.75
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.52
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[[9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole (CID 97450346) is 2-[[9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[[9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[[9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole is Cn1ccnc1CN1CCC2(CCN(Cc3nccs3)CC2)CC1.
What is the InChIKey of 2-[[9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole?
The InChIKey is IJWUQBKLTRVERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5S/c1-21-12-6-19-16(21)14-22-8-2-18(3-9-22)4-10-23(11-5-18)15-17-20-7-13-24-17/h6-7,12-13H,2-5,8-11,14-15H2,1H3.
What are the key properties of 2-[[9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole?
2-[[9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole has a molecular weight of 345.52 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 97450346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).