(1-methylimidazol-2-yl)-(4-methylsulfonyl-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl)methanone

C13H20N4O5S — CID 171318438

IUPAC(1-methylimidazol-2-yl)-(4-methylsulfonyl-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl)methanone
SMILESCn1ccnc1C(=O)N1CCOC2(C1)CN(S(C)(=O)=O)CCO2
InChIInChI=1S/C13H20N4O5S/c1-15-4-3-14-11(15)12(18)16-5-7-21-13(9-16)10-17(6-8-22-13)23(2,19)20/h3-4H,5-10H2,1-2H3
InChIKeyZONYTOMSDJEVRA-UHFFFAOYSA-N
MW344.39 g/mol
LogP-1.12
Rot. Bonds2

About (1-methylimidazol-2-yl)-(4-methylsulfonyl-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl)methanone

(1-methylimidazol-2-yl)-(4-methylsulfonyl-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl)methanone (PubChem CID 171318438) has the molecular formula C13H20N4O5S and a molecular weight of 344.39 g/mol. Its IUPAC name is (1-methylimidazol-2-yl)-(4-methylsulfonyl-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl)methanone.

Molecular Properties

Compound Name(1-methylimidazol-2-yl)-(4-methylsulfonyl-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl)methanone
PubChem CID171318438
Molecular FormulaC13H20N4O5S
Molecular Weight344.39 g/mol
Exact Mass344.12
IUPAC Name(1-methylimidazol-2-yl)-(4-methylsulfonyl-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl)methanone
SMILESCn1ccnc1C(=O)N1CCOC2(C1)CN(S(C)(=O)=O)CCO2
InChIInChI=1S/C13H20N4O5S/c1-15-4-3-14-11(15)12(18)16-5-7-21-13(9-16)10-17(6-8-22-13)23(2,19)20/h3-4H,5-10H2,1-2H3
InChIKeyZONYTOMSDJEVRA-UHFFFAOYSA-N
XLogP-1.12
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 5-1.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(1-methylimidazole-2-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
CID 171318381
(1-methylimidazol-2-yl)-[4-(5-methyl-1,3-thiazole-2-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl]methanone
CID 171318293
(2,4-dimethyl-1,3-thiazol-5-yl)-[4-(1-methylimidazole-2-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl]methanone
CID 171318304
[2-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)morpholin-4-yl]-(1-methylimidazol-2-yl)methanone
CID 132776944
azepan-1-yl-(1-methylimidazol-2-yl)methanone
CID 78994199
[(6S)-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-2-ylmethanone
CID 97373153
[2-(1-aminoethyl)morpholin-4-yl]-(1-methylimidazol-2-yl)methanone
CID 113284997
[(3R)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-(1-methylimidazol-2-yl)methanone
CID 124960013
[6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(1-methylimidazol-2-yl)methanone
CID 132764679
[1-(2-methoxyethyl)-1,7-diazaspiro[3.4]octan-7-yl]-(1-methylimidazol-2-yl)methanone
CID 131642632
[4-(1-methylpyrazole-4-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl]-pyridin-4-ylmethanone
CID 171318412
(8-methyl-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)-pyridin-3-ylmethanone
CID 172884571

Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-2-yl)-(4-methylsulfonyl-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl)methanone?
The IUPAC name of (1-methylimidazol-2-yl)-(4-methylsulfonyl-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl)methanone (CID 171318438) is (1-methylimidazol-2-yl)-(4-methylsulfonyl-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl)methanone.
What is the SMILES notation for (1-methylimidazol-2-yl)-(4-methylsulfonyl-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl)methanone?
The canonical SMILES for (1-methylimidazol-2-yl)-(4-methylsulfonyl-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl)methanone is Cn1ccnc1C(=O)N1CCOC2(C1)CN(S(C)(=O)=O)CCO2.
What is the InChIKey of (1-methylimidazol-2-yl)-(4-methylsulfonyl-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl)methanone?
The InChIKey is ZONYTOMSDJEVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O5S/c1-15-4-3-14-11(15)12(18)16-5-7-21-13(9-16)10-17(6-8-22-13)23(2,19)20/h3-4H,5-10H2,1-2H3.
What are the key properties of (1-methylimidazol-2-yl)-(4-methylsulfonyl-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl)methanone?
(1-methylimidazol-2-yl)-(4-methylsulfonyl-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl)methanone has a molecular weight of 344.39 g/mol, XLogP of -1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-2-yl)-(4-methylsulfonyl-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl)methanone is sourced from PubChem (CID 171318438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).