2-[(2S)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(1H-imidazol-2-ylmethyl)acetamide

C17H27N5O2 — CID 95718170

IUPAC2-[(2S)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(1H-imidazol-2-ylmethyl)acetamide
SMILESO=C(C[C@H]1C(=O)NCCN1CC1CCCCC1)NCc1ncc[nH]1
InChIInChI=1S/C17H27N5O2/c23-16(21-11-15-18-6-7-19-15)10-14-17(24)20-8-9-22(14)12-13-4-2-1-3-5-13/h6-7,13-14H,1-5,8-12H2,(H,18,19)(H,20,24)(H,21,23)/t14-/m0/s1
InChIKeyOMEOPFHBCDAQBF-AWEZNQCLSA-N
MW333.44 g/mol
LogP0.80
Rot. Bonds6

About 2-[(2S)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(1H-imidazol-2-ylmethyl)acetamide

2-[(2S)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(1H-imidazol-2-ylmethyl)acetamide (PubChem CID 95718170) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 2-[(2S)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(1H-imidazol-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(2S)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(1H-imidazol-2-ylmethyl)acetamide
PubChem CID95718170
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name2-[(2S)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(1H-imidazol-2-ylmethyl)acetamide
SMILESO=C(C[C@H]1C(=O)NCCN1CC1CCCCC1)NCc1ncc[nH]1
InChIInChI=1S/C17H27N5O2/c23-16(21-11-15-18-6-7-19-15)10-14-17(24)20-8-9-22(14)12-13-4-2-1-3-5-13/h6-7,13-14H,1-5,8-12H2,(H,18,19)(H,20,24)(H,21,23)/t14-/m0/s1
InChIKeyOMEOPFHBCDAQBF-AWEZNQCLSA-N
XLogP0.80
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(1H-imidazol-2-ylmethyl)acetamide?
The IUPAC name of 2-[(2S)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(1H-imidazol-2-ylmethyl)acetamide (CID 95718170) is 2-[(2S)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(1H-imidazol-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(2S)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(1H-imidazol-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(2S)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(1H-imidazol-2-ylmethyl)acetamide is O=C(C[C@H]1C(=O)NCCN1CC1CCCCC1)NCc1ncc[nH]1.
What is the InChIKey of 2-[(2S)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(1H-imidazol-2-ylmethyl)acetamide?
The InChIKey is OMEOPFHBCDAQBF-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H27N5O2/c23-16(21-11-15-18-6-7-19-15)10-14-17(24)20-8-9-22(14)12-13-4-2-1-3-5-13/h6-7,13-14H,1-5,8-12H2,(H,18,19)(H,20,24)(H,21,23)/t14-/m0/s1.
What are the key properties of 2-[(2S)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(1H-imidazol-2-ylmethyl)acetamide?
2-[(2S)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(1H-imidazol-2-ylmethyl)acetamide has a molecular weight of 333.44 g/mol, XLogP of 0.80, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(1H-imidazol-2-ylmethyl)acetamide is sourced from PubChem (CID 95718170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).