1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one

C18H25N5OS2 — CID 97398737

IUPAC1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCc1nc(CN2CCN(C)C3(CCN(Cc4nccs4)CC3)C2=O)cs1
InChIInChI=1S/C18H25N5OS2/c1-14-20-15(13-26-14)11-23-9-8-21(2)18(17(23)24)3-6-22(7-4-18)12-16-19-5-10-25-16/h5,10,13H,3-4,6-9,11-12H2,1-2H3
InChIKeyJEMJJOKLRFPGFS-UHFFFAOYSA-N
MW391.57 g/mol
LogP2.22
Rot. Bonds4

About 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one

1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 97398737) has the molecular formula C18H25N5OS2 and a molecular weight of 391.57 g/mol. Its IUPAC name is 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID97398737
Molecular FormulaC18H25N5OS2
Molecular Weight391.57 g/mol
Exact Mass391.15
IUPAC Name1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCc1nc(CN2CCN(C)C3(CCN(Cc4nccs4)CC3)C2=O)cs1
InChIInChI=1S/C18H25N5OS2/c1-14-20-15(13-26-14)11-23-9-8-21(2)18(17(23)24)3-6-22(7-4-18)12-16-19-5-10-25-16/h5,10,13H,3-4,6-9,11-12H2,1-2H3
InChIKeyJEMJJOKLRFPGFS-UHFFFAOYSA-N
XLogP2.22
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.57
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one (CID 97398737) is 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one is Cc1nc(CN2CCN(C)C3(CCN(Cc4nccs4)CC3)C2=O)cs1.
What is the InChIKey of 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is JEMJJOKLRFPGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS2/c1-14-20-15(13-26-14)11-23-9-8-21(2)18(17(23)24)3-6-22(7-4-18)12-16-19-5-10-25-16/h5,10,13H,3-4,6-9,11-12H2,1-2H3.
What are the key properties of 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 391.57 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 97398737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).