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

C19H24N4O2S2 — CID 97398738

IUPAC1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCc1nc(CN2CCN(C)C3(CCN(C(=O)c4ccsc4)CC3)C2=O)cs1
InChIInChI=1S/C19H24N4O2S2/c1-14-20-16(13-27-14)11-23-9-8-21(2)19(18(23)25)4-6-22(7-5-19)17(24)15-3-10-26-12-15/h3,10,12-13H,4-9,11H2,1-2H3
InChIKeyFCQATFMDKSMUPB-UHFFFAOYSA-N
MW404.56 g/mol
LogP2.46
Rot. Bonds3

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

1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 97398738) has the molecular formula C19H24N4O2S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID97398738
Molecular FormulaC19H24N4O2S2
Molecular Weight404.56 g/mol
Exact Mass404.13
IUPAC Name1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCc1nc(CN2CCN(C)C3(CCN(C(=O)c4ccsc4)CC3)C2=O)cs1
InChIInChI=1S/C19H24N4O2S2/c1-14-20-16(13-27-14)11-23-9-8-21(2)19(18(23)25)4-6-22(7-5-19)17(24)15-3-10-26-12-15/h3,10,12-13H,4-9,11H2,1-2H3
InChIKeyFCQATFMDKSMUPB-UHFFFAOYSA-N
XLogP2.46
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-(thiophene-3-carbonyl)-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-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one (CID 97398738) is 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-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-(thiophene-3-carbonyl)-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-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one is Cc1nc(CN2CCN(C)C3(CCN(C(=O)c4ccsc4)CC3)C2=O)cs1.
What is the InChIKey of 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is FCQATFMDKSMUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S2/c1-14-20-16(13-27-14)11-23-9-8-21(2)19(18(23)25)4-6-22(7-5-19)17(24)15-3-10-26-12-15/h3,10,12-13H,4-9,11H2,1-2H3.
What are the key properties of 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 404.56 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 97398738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).