N-[(4S,5S)-5-hydroxy-1-(1H-imidazol-2-ylmethyl)azepan-4-yl]acetamide

C12H20N4O2 — CID 110126858

IUPACN-[(4S,5S)-5-hydroxy-1-(1H-imidazol-2-ylmethyl)azepan-4-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(Cc2ncc[nH]2)CC[C@@H]1O
InChIInChI=1S/C12H20N4O2/c1-9(17)15-10-2-6-16(7-3-11(10)18)8-12-13-4-5-14-12/h4-5,10-11,18H,2-3,6-8H2,1H3,(H,13,14)(H,15,17)/t10-,11-/m0/s1
InChIKeyBRWZCLTZGFFPQT-QWRGUYRKSA-N
MW252.32 g/mol
LogP-0.13
Rot. Bonds3

About N-[(4S,5S)-5-hydroxy-1-(1H-imidazol-2-ylmethyl)azepan-4-yl]acetamide

N-[(4S,5S)-5-hydroxy-1-(1H-imidazol-2-ylmethyl)azepan-4-yl]acetamide (PubChem CID 110126858) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is N-[(4S,5S)-5-hydroxy-1-(1H-imidazol-2-ylmethyl)azepan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(4S,5S)-5-hydroxy-1-(1H-imidazol-2-ylmethyl)azepan-4-yl]acetamide
PubChem CID110126858
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC NameN-[(4S,5S)-5-hydroxy-1-(1H-imidazol-2-ylmethyl)azepan-4-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(Cc2ncc[nH]2)CC[C@@H]1O
InChIInChI=1S/C12H20N4O2/c1-9(17)15-10-2-6-16(7-3-11(10)18)8-12-13-4-5-14-12/h4-5,10-11,18H,2-3,6-8H2,1H3,(H,13,14)(H,15,17)/t10-,11-/m0/s1
InChIKeyBRWZCLTZGFFPQT-QWRGUYRKSA-N
XLogP-0.13
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-5-hydroxy-1-(1H-imidazol-2-ylmethyl)azepan-4-yl]acetamide?
The IUPAC name of N-[(4S,5S)-5-hydroxy-1-(1H-imidazol-2-ylmethyl)azepan-4-yl]acetamide (CID 110126858) is N-[(4S,5S)-5-hydroxy-1-(1H-imidazol-2-ylmethyl)azepan-4-yl]acetamide.
What is the SMILES notation for N-[(4S,5S)-5-hydroxy-1-(1H-imidazol-2-ylmethyl)azepan-4-yl]acetamide?
The canonical SMILES for N-[(4S,5S)-5-hydroxy-1-(1H-imidazol-2-ylmethyl)azepan-4-yl]acetamide is CC(=O)N[C@H]1CCN(Cc2ncc[nH]2)CC[C@@H]1O.
What is the InChIKey of N-[(4S,5S)-5-hydroxy-1-(1H-imidazol-2-ylmethyl)azepan-4-yl]acetamide?
The InChIKey is BRWZCLTZGFFPQT-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-9(17)15-10-2-6-16(7-3-11(10)18)8-12-13-4-5-14-12/h4-5,10-11,18H,2-3,6-8H2,1H3,(H,13,14)(H,15,17)/t10-,11-/m0/s1.
What are the key properties of N-[(4S,5S)-5-hydroxy-1-(1H-imidazol-2-ylmethyl)azepan-4-yl]acetamide?
N-[(4S,5S)-5-hydroxy-1-(1H-imidazol-2-ylmethyl)azepan-4-yl]acetamide has a molecular weight of 252.32 g/mol, XLogP of -0.13, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5S)-5-hydroxy-1-(1H-imidazol-2-ylmethyl)azepan-4-yl]acetamide is sourced from PubChem (CID 110126858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).