(2S)-N-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2.5]octane-2-carboxamide

C14H21N3O — CID 126427916

IUPAC(2S)-N-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2.5]octane-2-carboxamide
SMILESCc1[nH]cnc1CNC(=O)[C@H]1CC12CCCCC2
InChIInChI=1S/C14H21N3O/c1-10-12(17-9-16-10)8-15-13(18)11-7-14(11)5-3-2-4-6-14/h9,11H,2-8H2,1H3,(H,15,18)(H,16,17)/t11-/m1/s1
InChIKeyHUWPVHKWEQHUIS-LLVKDONJSA-N
MW247.34 g/mol
LogP2.30
Rot. Bonds3

About (2S)-N-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2.5]octane-2-carboxamide

(2S)-N-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2.5]octane-2-carboxamide (PubChem CID 126427916) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is (2S)-N-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2.5]octane-2-carboxamide
PubChem CID126427916
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name(2S)-N-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2.5]octane-2-carboxamide
SMILESCc1[nH]cnc1CNC(=O)[C@H]1CC12CCCCC2
InChIInChI=1S/C14H21N3O/c1-10-12(17-9-16-10)8-15-13(18)11-7-14(11)5-3-2-4-6-14/h9,11H,2-8H2,1H3,(H,15,18)(H,16,17)/t11-/m1/s1
InChIKeyHUWPVHKWEQHUIS-LLVKDONJSA-N
XLogP2.30
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-N-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2.5]octane-2-carboxamide (CID 126427916) is (2S)-N-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-N-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2.5]octane-2-carboxamide is Cc1[nH]cnc1CNC(=O)[C@H]1CC12CCCCC2.
What is the InChIKey of (2S)-N-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2.5]octane-2-carboxamide?
The InChIKey is HUWPVHKWEQHUIS-LLVKDONJSA-N. The full InChI is InChI=1S/C14H21N3O/c1-10-12(17-9-16-10)8-15-13(18)11-7-14(11)5-3-2-4-6-14/h9,11H,2-8H2,1H3,(H,15,18)(H,16,17)/t11-/m1/s1.
What are the key properties of (2S)-N-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2.5]octane-2-carboxamide?
(2S)-N-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2.5]octane-2-carboxamide has a molecular weight of 247.34 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 126427916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).