3-[2-(dimethylamino)ethyl]-8-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C17H27N5O3S — CID 70757344

IUPAC3-[2-(dimethylamino)ethyl]-8-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCNc1nc(C)c(C(=O)N2CCC3(CC2)CN(CCN(C)C)C(=O)O3)s1
InChIInChI=1S/C17H27N5O3S/c1-12-13(26-15(18-2)19-12)14(23)21-7-5-17(6-8-21)11-22(16(24)25-17)10-9-20(3)4/h5-11H2,1-4H3,(H,18,19)
InChIKeyHERIHNGQVRHOFZ-UHFFFAOYSA-N
MW381.50 g/mol
LogP1.48
Rot. Bonds5

About 3-[2-(dimethylamino)ethyl]-8-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-[2-(dimethylamino)ethyl]-8-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 70757344) has the molecular formula C17H27N5O3S and a molecular weight of 381.50 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl]-8-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl]-8-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID70757344
Molecular FormulaC17H27N5O3S
Molecular Weight381.50 g/mol
Exact Mass381.18
IUPAC Name3-[2-(dimethylamino)ethyl]-8-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCNc1nc(C)c(C(=O)N2CCC3(CC2)CN(CCN(C)C)C(=O)O3)s1
InChIInChI=1S/C17H27N5O3S/c1-12-13(26-15(18-2)19-12)14(23)21-7-5-17(6-8-21)11-22(16(24)25-17)10-9-20(3)4/h5-11H2,1-4H3,(H,18,19)
InChIKeyHERIHNGQVRHOFZ-UHFFFAOYSA-N
XLogP1.48
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl]-8-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-[2-(dimethylamino)ethyl]-8-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 70757344) is 3-[2-(dimethylamino)ethyl]-8-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl]-8-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[2-(dimethylamino)ethyl]-8-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CNc1nc(C)c(C(=O)N2CCC3(CC2)CN(CCN(C)C)C(=O)O3)s1.
What is the InChIKey of 3-[2-(dimethylamino)ethyl]-8-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is HERIHNGQVRHOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3S/c1-12-13(26-15(18-2)19-12)14(23)21-7-5-17(6-8-21)11-22(16(24)25-17)10-9-20(3)4/h5-11H2,1-4H3,(H,18,19).
What are the key properties of 3-[2-(dimethylamino)ethyl]-8-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-[2-(dimethylamino)ethyl]-8-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 381.50 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl]-8-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 70757344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).