(2S)-1-(azepan-1-yl)-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]propan-1-one

C18H31N5O — CID 95273427

IUPAC(2S)-1-(azepan-1-yl)-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]propan-1-one
SMILESC[C@@H](C(=O)N1CCCCCC1)N1CCN(Cc2nccn2C)CC1
InChIInChI=1S/C18H31N5O/c1-16(18(24)23-8-5-3-4-6-9-23)22-13-11-21(12-14-22)15-17-19-7-10-20(17)2/h7,10,16H,3-6,8-9,11-15H2,1-2H3/t16-/m0/s1
InChIKeyWEQSGWPPCKSDIS-INIZCTEOSA-N
MW333.48 g/mol
LogP1.33
Rot. Bonds4

About (2S)-1-(azepan-1-yl)-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]propan-1-one

(2S)-1-(azepan-1-yl)-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 95273427) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is (2S)-1-(azepan-1-yl)-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(azepan-1-yl)-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]propan-1-one
PubChem CID95273427
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC Name(2S)-1-(azepan-1-yl)-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]propan-1-one
SMILESC[C@@H](C(=O)N1CCCCCC1)N1CCN(Cc2nccn2C)CC1
InChIInChI=1S/C18H31N5O/c1-16(18(24)23-8-5-3-4-6-9-23)22-13-11-21(12-14-22)15-17-19-7-10-20(17)2/h7,10,16H,3-6,8-9,11-15H2,1-2H3/t16-/m0/s1
InChIKeyWEQSGWPPCKSDIS-INIZCTEOSA-N
XLogP1.33
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
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(2S)-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
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(4-tert-butylphenyl)-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methanone
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2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(azepan-1-yl)-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-1-(azepan-1-yl)-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]propan-1-one (CID 95273427) is (2S)-1-(azepan-1-yl)-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-1-(azepan-1-yl)-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-1-(azepan-1-yl)-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]propan-1-one is C[C@@H](C(=O)N1CCCCCC1)N1CCN(Cc2nccn2C)CC1.
What is the InChIKey of (2S)-1-(azepan-1-yl)-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is WEQSGWPPCKSDIS-INIZCTEOSA-N. The full InChI is InChI=1S/C18H31N5O/c1-16(18(24)23-8-5-3-4-6-9-23)22-13-11-21(12-14-22)15-17-19-7-10-20(17)2/h7,10,16H,3-6,8-9,11-15H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-1-(azepan-1-yl)-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]propan-1-one?
(2S)-1-(azepan-1-yl)-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 333.48 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(azepan-1-yl)-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 95273427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).