(5S)-2-methyl-10-(2-methylpropanoyl)-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one

C17H26N4O2S — CID 97360085

IUPAC(5S)-2-methyl-10-(2-methylpropanoyl)-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one
SMILESCC(C)C(=O)N1CCN(Cc2nccs2)C[C@]2(CC(=O)N(C)C2)C1
InChIInChI=1S/C17H26N4O2S/c1-13(2)16(23)21-6-5-20(9-14-18-4-7-24-14)11-17(12-21)8-15(22)19(3)10-17/h4,7,13H,5-6,8-12H2,1-3H3/t17-/m1/s1
InChIKeyNXOJIEJLFOLRPO-QGZVFWFLSA-N
MW350.49 g/mol
LogP1.29
Rot. Bonds3

About (5S)-2-methyl-10-(2-methylpropanoyl)-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one

(5S)-2-methyl-10-(2-methylpropanoyl)-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one (PubChem CID 97360085) has the molecular formula C17H26N4O2S and a molecular weight of 350.49 g/mol. Its IUPAC name is (5S)-2-methyl-10-(2-methylpropanoyl)-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one.

Molecular Properties

Compound Name(5S)-2-methyl-10-(2-methylpropanoyl)-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one
PubChem CID97360085
Molecular FormulaC17H26N4O2S
Molecular Weight350.49 g/mol
Exact Mass350.18
IUPAC Name(5S)-2-methyl-10-(2-methylpropanoyl)-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one
SMILESCC(C)C(=O)N1CCN(Cc2nccs2)C[C@]2(CC(=O)N(C)C2)C1
InChIInChI=1S/C17H26N4O2S/c1-13(2)16(23)21-6-5-20(9-14-18-4-7-24-14)11-17(12-21)8-15(22)19(3)10-17/h4,7,13H,5-6,8-12H2,1-3H3/t17-/m1/s1
InChIKeyNXOJIEJLFOLRPO-QGZVFWFLSA-N
XLogP1.29
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-2-methyl-10-(2-methylpropanoyl)-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one
CID 97360086
(5S)-10-acetyl-2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one
CID 97360069
2-ethyl-N,N-dimethyl-3-oxo-10-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecane-7-carboxamide;2,2,2-trifluoroacetic acid
CID 155829955
(5S)-3-oxo-N-propan-2-yl-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecane-10-carboxamide
CID 97360026
2-methyl-10-(2-methylpropanoyl)-7-(thiophene-3-carbonyl)-2,7,10-triazaspiro[4.6]undecan-3-one
CID 131639415
2-methyl-10-(2-methylpropanoyl)-7-(pyridine-3-carbonyl)-2,7,10-triazaspiro[4.6]undecan-3-one
CID 131650256
1-[(5S)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]ethanone
CID 3233453
(5S)-10-acetyl-2-methyl-7-[(5-methylthiophen-2-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one
CID 97360072
(5S)-N-propan-2-yl-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decane-2-carboxamide
CID 97482915
2-methyl-7-[(5-methylthiophen-2-yl)methyl]-3-oxo-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-10-carboxamide
CID 131647679
(5R)-2-ethyl-10-(furan-2-ylmethyl)-7-(2-methylpropanoyl)-2,7,10-triazaspiro[4.6]undecan-3-one
CID 97360197
2-(3-methylbut-2-enyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 72894081

Frequently Asked Questions

What is the IUPAC name of (5S)-2-methyl-10-(2-methylpropanoyl)-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one?
The IUPAC name of (5S)-2-methyl-10-(2-methylpropanoyl)-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one (CID 97360085) is (5S)-2-methyl-10-(2-methylpropanoyl)-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one.
What is the SMILES notation for (5S)-2-methyl-10-(2-methylpropanoyl)-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one?
The canonical SMILES for (5S)-2-methyl-10-(2-methylpropanoyl)-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one is CC(C)C(=O)N1CCN(Cc2nccs2)C[C@]2(CC(=O)N(C)C2)C1.
What is the InChIKey of (5S)-2-methyl-10-(2-methylpropanoyl)-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one?
The InChIKey is NXOJIEJLFOLRPO-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H26N4O2S/c1-13(2)16(23)21-6-5-20(9-14-18-4-7-24-14)11-17(12-21)8-15(22)19(3)10-17/h4,7,13H,5-6,8-12H2,1-3H3/t17-/m1/s1.
What are the key properties of (5S)-2-methyl-10-(2-methylpropanoyl)-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one?
(5S)-2-methyl-10-(2-methylpropanoyl)-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one has a molecular weight of 350.49 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-methyl-10-(2-methylpropanoyl)-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one is sourced from PubChem (CID 97360085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).