[(3R,4S)-4-[(3-methylimidazol-4-yl)methylamino]-1,1-dioxothiolan-3-yl]-(6-oxa-9-azaspiro[3.6]decan-9-yl)methanone

C18H28N4O4S — CID 166433103

IUPAC[(3R,4S)-4-[(3-methylimidazol-4-yl)methylamino]-1,1-dioxothiolan-3-yl]-(6-oxa-9-azaspiro[3.6]decan-9-yl)methanone
SMILESCn1cncc1CN[C@@H]1CS(=O)(=O)C[C@H]1C(=O)N1CCOCC2(CCC2)C1
InChIInChI=1S/C18H28N4O4S/c1-21-13-19-7-14(21)8-20-16-10-27(24,25)9-15(16)17(23)22-5-6-26-12-18(11-22)3-2-4-18/h7,13,15-16,20H,2-6,8-12H2,1H3/t15-,16-/m1/s1
InChIKeySHGNQKHOXJTIJS-HZPDHXFCSA-N
MW396.51 g/mol
LogP-0.05
Rot. Bonds4

About [(3R,4S)-4-[(3-methylimidazol-4-yl)methylamino]-1,1-dioxothiolan-3-yl]-(6-oxa-9-azaspiro[3.6]decan-9-yl)methanone

[(3R,4S)-4-[(3-methylimidazol-4-yl)methylamino]-1,1-dioxothiolan-3-yl]-(6-oxa-9-azaspiro[3.6]decan-9-yl)methanone (PubChem CID 166433103) has the molecular formula C18H28N4O4S and a molecular weight of 396.51 g/mol. Its IUPAC name is [(3R,4S)-4-[(3-methylimidazol-4-yl)methylamino]-1,1-dioxothiolan-3-yl]-(6-oxa-9-azaspiro[3.6]decan-9-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-4-[(3-methylimidazol-4-yl)methylamino]-1,1-dioxothiolan-3-yl]-(6-oxa-9-azaspiro[3.6]decan-9-yl)methanone
PubChem CID166433103
Molecular FormulaC18H28N4O4S
Molecular Weight396.51 g/mol
Exact Mass396.18
IUPAC Name[(3R,4S)-4-[(3-methylimidazol-4-yl)methylamino]-1,1-dioxothiolan-3-yl]-(6-oxa-9-azaspiro[3.6]decan-9-yl)methanone
SMILESCn1cncc1CN[C@@H]1CS(=O)(=O)C[C@H]1C(=O)N1CCOCC2(CCC2)C1
InChIInChI=1S/C18H28N4O4S/c1-21-13-19-7-14(21)8-20-16-10-27(24,25)9-15(16)17(23)22-5-6-26-12-18(11-22)3-2-4-18/h7,13,15-16,20H,2-6,8-12H2,1H3/t15-,16-/m1/s1
InChIKeySHGNQKHOXJTIJS-HZPDHXFCSA-N
XLogP-0.05
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3R,4S)-4-[(3-methylimidazol-4-yl)methylamino]-1,1-dioxothiolan-3-yl]-(6-oxa-9-azaspiro[3.6]decan-9-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

N-[(5-chloro-6-methoxy-3-pyridinyl)methyl]-6-oxa-9-azaspiro[3.6]decane-9-carboxamide
CID 128687065
2-[(3-methylimidazol-4-yl)methylamino]-1-morpholin-4-ylpropan-1-one
CID 112690593
3-[[(3-methylimidazol-4-yl)methylamino]methyl]oxolan-3-ol
CID 103848451
5-oxa-8-azaspiro[2.6]nonan-8-yl(spiro[2.4]heptan-2-yl)methanone
CID 127807974
N-(3-cyclohexyl-1-methylpyrazol-4-yl)-6-oxa-9-azaspiro[3.6]decane-9-carboxamide
CID 128636882
2-methyl-N-[(3-methylimidazol-4-yl)methyl]oxolan-3-amine
CID 82726357
N-[[2-[(dimethylamino)methyl]-1,3-oxazol-4-yl]methyl]-7-oxa-10-azaspiro[4.6]undecane-10-carboxamide
CID 138006458
1,3-dimethyl-N-[(3-methylimidazol-4-yl)methyl]piperidin-4-amine
CID 115615367
N-[(1R,2S)-2-thiophen-3-ylcyclopropyl]-6-oxa-9-azaspiro[3.6]decane-9-carboxamide
CID 138030840
N-(3-methyl-1,2,4-oxadiazol-5-yl)-7-oxa-10-azaspiro[4.6]undecane-10-carboxamide
CID 167857522
2-[(3-methylimidazol-4-yl)methylamino]-N-propan-2-ylacetamide
CID 62999572
3-[(3-methylimidazol-4-yl)methyl]-11-pyridin-3-yl-8-oxa-3,11-diazaspiro[5.6]dodecane
CID 97399470

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-[(3-methylimidazol-4-yl)methylamino]-1,1-dioxothiolan-3-yl]-(6-oxa-9-azaspiro[3.6]decan-9-yl)methanone?
The IUPAC name of [(3R,4S)-4-[(3-methylimidazol-4-yl)methylamino]-1,1-dioxothiolan-3-yl]-(6-oxa-9-azaspiro[3.6]decan-9-yl)methanone (CID 166433103) is [(3R,4S)-4-[(3-methylimidazol-4-yl)methylamino]-1,1-dioxothiolan-3-yl]-(6-oxa-9-azaspiro[3.6]decan-9-yl)methanone.
What is the SMILES notation for [(3R,4S)-4-[(3-methylimidazol-4-yl)methylamino]-1,1-dioxothiolan-3-yl]-(6-oxa-9-azaspiro[3.6]decan-9-yl)methanone?
The canonical SMILES for [(3R,4S)-4-[(3-methylimidazol-4-yl)methylamino]-1,1-dioxothiolan-3-yl]-(6-oxa-9-azaspiro[3.6]decan-9-yl)methanone is Cn1cncc1CN[C@@H]1CS(=O)(=O)C[C@H]1C(=O)N1CCOCC2(CCC2)C1.
What is the InChIKey of [(3R,4S)-4-[(3-methylimidazol-4-yl)methylamino]-1,1-dioxothiolan-3-yl]-(6-oxa-9-azaspiro[3.6]decan-9-yl)methanone?
The InChIKey is SHGNQKHOXJTIJS-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H28N4O4S/c1-21-13-19-7-14(21)8-20-16-10-27(24,25)9-15(16)17(23)22-5-6-26-12-18(11-22)3-2-4-18/h7,13,15-16,20H,2-6,8-12H2,1H3/t15-,16-/m1/s1.
What are the key properties of [(3R,4S)-4-[(3-methylimidazol-4-yl)methylamino]-1,1-dioxothiolan-3-yl]-(6-oxa-9-azaspiro[3.6]decan-9-yl)methanone?
[(3R,4S)-4-[(3-methylimidazol-4-yl)methylamino]-1,1-dioxothiolan-3-yl]-(6-oxa-9-azaspiro[3.6]decan-9-yl)methanone has a molecular weight of 396.51 g/mol, XLogP of -0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-[(3-methylimidazol-4-yl)methylamino]-1,1-dioxothiolan-3-yl]-(6-oxa-9-azaspiro[3.6]decan-9-yl)methanone is sourced from PubChem (CID 166433103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).