N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide;dihydrochloride

C15H27Cl2N5OS — CID 154895551

IUPACN-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide;dihydrochloride
SMILESCl.Cl.Cn1ccnc1SCCNC(=O)C1CC2(CCNCC2)CN1
InChIInChI=1S/C15H25N5OS.2ClH/c1-20-8-6-18-14(20)22-9-7-17-13(21)12-10-15(11-19-12)2-4-16-5-3-15;;/h6,8,12,16,19H,2-5,7,9-11H2,1H3,(H,17,21);2*1H
InChIKeyHFECBSQFUDQUIO-UHFFFAOYSA-N
MW396.39 g/mol
LogP1.20
Rot. Bonds5

About N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide;dihydrochloride

N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide;dihydrochloride (PubChem CID 154895551) has the molecular formula C15H27Cl2N5OS and a molecular weight of 396.39 g/mol. Its IUPAC name is N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide;dihydrochloride
PubChem CID154895551
Molecular FormulaC15H27Cl2N5OS
Molecular Weight396.39 g/mol
Exact Mass395.13
IUPAC NameN-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide;dihydrochloride
SMILESCl.Cl.Cn1ccnc1SCCNC(=O)C1CC2(CCNCC2)CN1
InChIInChI=1S/C15H25N5OS.2ClH/c1-20-8-6-18-14(20)22-9-7-17-13(21)12-10-15(11-19-12)2-4-16-5-3-15;;/h6,8,12,16,19H,2-5,7,9-11H2,1H3,(H,17,21);2*1H
InChIKeyHFECBSQFUDQUIO-UHFFFAOYSA-N
XLogP1.20
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(1-methylimidazol-2-yl)sulfanylethylamino]methyl]pyrrolidin-3-ol;dihydrochloride
CID 154896444
N-[2-[(3-methyl-2-pyridinyl)amino]ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 56910669
(2S)-1-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]azepane-2-carboxamide
CID 97138987
(3R)-N-[(2-pyrazol-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 95720438
(3R)-N-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 95719042
(3R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 95724857
1-cyclopropyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-5-oxopyrrolidine-3-carboxamide
CID 50984090
1-(2-methoxyacetyl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]piperidine-4-carboxamide
CID 72922739
2-(2,5-dioxoimidazolidin-4-yl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]acetamide
CID 77090031
(3S)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 95727726
(3R)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 95720834
N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide;dihydrochloride
CID 154892684

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide;dihydrochloride?
The IUPAC name of N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide;dihydrochloride (CID 154895551) is N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide;dihydrochloride.
What is the SMILES notation for N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide;dihydrochloride?
The canonical SMILES for N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide;dihydrochloride is Cl.Cl.Cn1ccnc1SCCNC(=O)C1CC2(CCNCC2)CN1.
What is the InChIKey of N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide;dihydrochloride?
The InChIKey is HFECBSQFUDQUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5OS.2ClH/c1-20-8-6-18-14(20)22-9-7-17-13(21)12-10-15(11-19-12)2-4-16-5-3-15;;/h6,8,12,16,19H,2-5,7,9-11H2,1H3,(H,17,21);2*1H.
What are the key properties of N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide;dihydrochloride?
N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide;dihydrochloride has a molecular weight of 396.39 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide;dihydrochloride is sourced from PubChem (CID 154895551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).