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

C15H22N4O2S — CID 97360069

IUPAC(5S)-10-acetyl-2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one
SMILESCC(=O)N1CCN(Cc2nccs2)C[C@]2(CC(=O)N(C)C2)C1
InChIInChI=1S/C15H22N4O2S/c1-12(20)19-5-4-18(8-13-16-3-6-22-13)10-15(11-19)7-14(21)17(2)9-15/h3,6H,4-5,7-11H2,1-2H3/t15-/m1/s1
InChIKeyPVYVDCVVRWSWRT-OAHLLOKOSA-N
MW322.43 g/mol
LogP0.66
Rot. Bonds2

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

(5S)-10-acetyl-2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one (PubChem CID 97360069) has the molecular formula C15H22N4O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is (5S)-10-acetyl-2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one.

Molecular Properties

Compound Name(5S)-10-acetyl-2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one
PubChem CID97360069
Molecular FormulaC15H22N4O2S
Molecular Weight322.43 g/mol
Exact Mass322.15
IUPAC Name(5S)-10-acetyl-2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one
SMILESCC(=O)N1CCN(Cc2nccs2)C[C@]2(CC(=O)N(C)C2)C1
InChIInChI=1S/C15H22N4O2S/c1-12(20)19-5-4-18(8-13-16-3-6-22-13)10-15(11-19)7-14(21)17(2)9-15/h3,6H,4-5,7-11H2,1-2H3/t15-/m1/s1
InChIKeyPVYVDCVVRWSWRT-OAHLLOKOSA-N
XLogP0.66
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 50.66
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)-2-methyl-10-(2-methylpropanoyl)-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one
CID 97360085
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
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)-10-acetyl-7-(furan-2-ylmethyl)-2-methyl-2,7,10-triazaspiro[4.6]undecan-3-one
CID 97360063
(5S)-3-oxo-N-propan-2-yl-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecane-10-carboxamide
CID 97360026
(5S)-7-acetyl-2-methyl-10-(3-methylbutanoyl)-2,7,10-triazaspiro[4.6]undecan-3-one
CID 97438966
(5S)-13-acetyl-3-ethyl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360523
2-(3-methylbut-2-enyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 72894081
(5S)-7-acetyl-2-ethyl-10-(pyridin-3-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one
CID 97360175
(5S)-N-propan-2-yl-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decane-2-carboxamide
CID 97482915

Frequently Asked Questions

What is the IUPAC name of (5S)-10-acetyl-2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one?
The IUPAC name of (5S)-10-acetyl-2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one (CID 97360069) is (5S)-10-acetyl-2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one.
What is the SMILES notation for (5S)-10-acetyl-2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one?
The canonical SMILES for (5S)-10-acetyl-2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one is CC(=O)N1CCN(Cc2nccs2)C[C@]2(CC(=O)N(C)C2)C1.
What is the InChIKey of (5S)-10-acetyl-2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one?
The InChIKey is PVYVDCVVRWSWRT-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H22N4O2S/c1-12(20)19-5-4-18(8-13-16-3-6-22-13)10-15(11-19)7-14(21)17(2)9-15/h3,6H,4-5,7-11H2,1-2H3/t15-/m1/s1.
What are the key properties of (5S)-10-acetyl-2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one?
(5S)-10-acetyl-2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one has a molecular weight of 322.43 g/mol, XLogP of 0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-10-acetyl-2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one is sourced from PubChem (CID 97360069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).