(5S)-7-(furan-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one

C17H21N3O2S — CID 97374162

IUPAC(5S)-7-(furan-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
SMILESCc1nc(CN2C[C@@]3(CCN(Cc4ccoc4)C3)CC2=O)cs1
InChIInChI=1S/C17H21N3O2S/c1-13-18-15(10-23-13)8-20-12-17(6-16(20)21)3-4-19(11-17)7-14-2-5-22-9-14/h2,5,9-10H,3-4,6-8,11-12H2,1H3/t17-/m0/s1
InChIKeyKZVAXJMAOTZCKC-KRWDZBQOSA-N
MW331.44 g/mol
LogP2.67
Rot. Bonds4

About (5S)-7-(furan-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one

(5S)-7-(furan-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one (PubChem CID 97374162) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is (5S)-7-(furan-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one.

Molecular Properties

Compound Name(5S)-7-(furan-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
PubChem CID97374162
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name(5S)-7-(furan-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
SMILESCc1nc(CN2C[C@@]3(CCN(Cc4ccoc4)C3)CC2=O)cs1
InChIInChI=1S/C17H21N3O2S/c1-13-18-15(10-23-13)8-20-12-17(6-16(20)21)3-4-19(11-17)7-14-2-5-22-9-14/h2,5,9-10H,3-4,6-8,11-12H2,1H3/t17-/m0/s1
InChIKeyKZVAXJMAOTZCKC-KRWDZBQOSA-N
XLogP2.67
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,7-bis[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155847202
7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one
CID 131659854
9-(furan-3-ylmethyl)-5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 131657006
7-ethylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
CID 131657994
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-3-one
CID 118743886
(5R)-2-(3-fluorophenyl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
CID 97373990
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-[(5-methylthiophen-2-yl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione
CID 131673773
7-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155855511
7-(6-methoxypyrimidin-4-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
CID 118740768
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(pyrazine-2-carbonyl)-2,7-diazaspiro[4.4]nonan-3-one
CID 131648352
2-methyl-4-[[2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole
CID 97369906
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-[2-(trifluoromethyl)pyridine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
CID 155874190

Frequently Asked Questions

What is the IUPAC name of (5S)-7-(furan-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one?
The IUPAC name of (5S)-7-(furan-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one (CID 97374162) is (5S)-7-(furan-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one.
What is the SMILES notation for (5S)-7-(furan-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one?
The canonical SMILES for (5S)-7-(furan-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one is Cc1nc(CN2C[C@@]3(CCN(Cc4ccoc4)C3)CC2=O)cs1.
What is the InChIKey of (5S)-7-(furan-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one?
The InChIKey is KZVAXJMAOTZCKC-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-13-18-15(10-23-13)8-20-12-17(6-16(20)21)3-4-19(11-17)7-14-2-5-22-9-14/h2,5,9-10H,3-4,6-8,11-12H2,1H3/t17-/m0/s1.
What are the key properties of (5S)-7-(furan-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one?
(5S)-7-(furan-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one has a molecular weight of 331.44 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-(furan-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one is sourced from PubChem (CID 97374162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).