formic acid;3-[2-[4-(2-methyl-1H-benzimidazol-4-yl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one

C24H35N5O6S — CID 134523968

IUPACformic acid;3-[2-[4-(2-methyl-1H-benzimidazol-4-yl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCc1nc2c(N3CCN(CCC4CC5(CCN(S(C)(=O)=O)CC5)C(=O)O4)CC3)cccc2[nH]1.O=CO
InChIInChI=1S/C23H33N5O4S.CH2O2/c1-17-24-19-4-3-5-20(21(19)25-17)27-14-12-26(13-15-27)9-6-18-16-23(22(29)32-18)7-10-28(11-8-23)33(2,30)31;2-1-3/h3-5,18H,6-16H2,1-2H3,(H,24,25);1H,(H,2,3)
InChIKeySSCRBLXIUVZPKE-UHFFFAOYSA-N
MW521.64 g/mol
LogP1.44
Rot. Bonds5

About formic acid;3-[2-[4-(2-methyl-1H-benzimidazol-4-yl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one

formic acid;3-[2-[4-(2-methyl-1H-benzimidazol-4-yl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 134523968) has the molecular formula C24H35N5O6S and a molecular weight of 521.64 g/mol. Its IUPAC name is formic acid;3-[2-[4-(2-methyl-1H-benzimidazol-4-yl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Nameformic acid;3-[2-[4-(2-methyl-1H-benzimidazol-4-yl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID134523968
Molecular FormulaC24H35N5O6S
Molecular Weight521.64 g/mol
Exact Mass521.23
IUPAC Nameformic acid;3-[2-[4-(2-methyl-1H-benzimidazol-4-yl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCc1nc2c(N3CCN(CCC4CC5(CCN(S(C)(=O)=O)CC5)C(=O)O4)CC3)cccc2[nH]1.O=CO
InChIInChI=1S/C23H33N5O4S.CH2O2/c1-17-24-19-4-3-5-20(21(19)25-17)27-14-12-26(13-15-27)9-6-18-16-23(22(29)32-18)7-10-28(11-8-23)33(2,30)31;2-1-3/h3-5,18H,6-16H2,1-2H3,(H,24,25);1H,(H,2,3)
InChIKeySSCRBLXIUVZPKE-UHFFFAOYSA-N
XLogP1.44
TPSA136.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;3-[2-[4-(2-methyl-1H-benzimidazol-4-yl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of formic acid;3-[2-[4-(2-methyl-1H-benzimidazol-4-yl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one (CID 134523968) is formic acid;3-[2-[4-(2-methyl-1H-benzimidazol-4-yl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for formic acid;3-[2-[4-(2-methyl-1H-benzimidazol-4-yl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for formic acid;3-[2-[4-(2-methyl-1H-benzimidazol-4-yl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one is Cc1nc2c(N3CCN(CCC4CC5(CCN(S(C)(=O)=O)CC5)C(=O)O4)CC3)cccc2[nH]1.O=CO.
What is the InChIKey of formic acid;3-[2-[4-(2-methyl-1H-benzimidazol-4-yl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is SSCRBLXIUVZPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O4S.CH2O2/c1-17-24-19-4-3-5-20(21(19)25-17)27-14-12-26(13-15-27)9-6-18-16-23(22(29)32-18)7-10-28(11-8-23)33(2,30)31;2-1-3/h3-5,18H,6-16H2,1-2H3,(H,24,25);1H,(H,2,3).
What are the key properties of formic acid;3-[2-[4-(2-methyl-1H-benzimidazol-4-yl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one?
formic acid;3-[2-[4-(2-methyl-1H-benzimidazol-4-yl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 521.64 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;3-[2-[4-(2-methyl-1H-benzimidazol-4-yl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 134523968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).