2-ethyl-N-[(4S)-1-(1H-imidazol-2-ylmethyl)azepan-4-yl]-4-methyl-1,3-oxazole-5-carboxamide

C17H25N5O2 — CID 164641829

IUPAC2-ethyl-N-[(4S)-1-(1H-imidazol-2-ylmethyl)azepan-4-yl]-4-methyl-1,3-oxazole-5-carboxamide
SMILESCCc1nc(C)c(C(=O)N[C@H]2CCCN(Cc3ncc[nH]3)CC2)o1
InChIInChI=1S/C17H25N5O2/c1-3-15-20-12(2)16(24-15)17(23)21-13-5-4-9-22(10-6-13)11-14-18-7-8-19-14/h7-8,13H,3-6,9-11H2,1-2H3,(H,18,19)(H,21,23)/t13-/m0/s1
InChIKeyCNVAFPAMRAACOT-ZDUSSCGKSA-N
MW331.42 g/mol
LogP2.05
Rot. Bonds5

About 2-ethyl-N-[(4S)-1-(1H-imidazol-2-ylmethyl)azepan-4-yl]-4-methyl-1,3-oxazole-5-carboxamide

2-ethyl-N-[(4S)-1-(1H-imidazol-2-ylmethyl)azepan-4-yl]-4-methyl-1,3-oxazole-5-carboxamide (PubChem CID 164641829) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-ethyl-N-[(4S)-1-(1H-imidazol-2-ylmethyl)azepan-4-yl]-4-methyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound Name2-ethyl-N-[(4S)-1-(1H-imidazol-2-ylmethyl)azepan-4-yl]-4-methyl-1,3-oxazole-5-carboxamide
PubChem CID164641829
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name2-ethyl-N-[(4S)-1-(1H-imidazol-2-ylmethyl)azepan-4-yl]-4-methyl-1,3-oxazole-5-carboxamide
SMILESCCc1nc(C)c(C(=O)N[C@H]2CCCN(Cc3ncc[nH]3)CC2)o1
InChIInChI=1S/C17H25N5O2/c1-3-15-20-12(2)16(24-15)17(23)21-13-5-4-9-22(10-6-13)11-14-18-7-8-19-14/h7-8,13H,3-6,9-11H2,1-2H3,(H,18,19)(H,21,23)/t13-/m0/s1
InChIKeyCNVAFPAMRAACOT-ZDUSSCGKSA-N
XLogP2.05
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[(4S)-1-(1H-imidazol-2-ylmethyl)azepan-4-yl]-4-methyl-1,3-oxazole-5-carboxamide?
The IUPAC name of 2-ethyl-N-[(4S)-1-(1H-imidazol-2-ylmethyl)azepan-4-yl]-4-methyl-1,3-oxazole-5-carboxamide (CID 164641829) is 2-ethyl-N-[(4S)-1-(1H-imidazol-2-ylmethyl)azepan-4-yl]-4-methyl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for 2-ethyl-N-[(4S)-1-(1H-imidazol-2-ylmethyl)azepan-4-yl]-4-methyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for 2-ethyl-N-[(4S)-1-(1H-imidazol-2-ylmethyl)azepan-4-yl]-4-methyl-1,3-oxazole-5-carboxamide is CCc1nc(C)c(C(=O)N[C@H]2CCCN(Cc3ncc[nH]3)CC2)o1.
What is the InChIKey of 2-ethyl-N-[(4S)-1-(1H-imidazol-2-ylmethyl)azepan-4-yl]-4-methyl-1,3-oxazole-5-carboxamide?
The InChIKey is CNVAFPAMRAACOT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-3-15-20-12(2)16(24-15)17(23)21-13-5-4-9-22(10-6-13)11-14-18-7-8-19-14/h7-8,13H,3-6,9-11H2,1-2H3,(H,18,19)(H,21,23)/t13-/m0/s1.
What are the key properties of 2-ethyl-N-[(4S)-1-(1H-imidazol-2-ylmethyl)azepan-4-yl]-4-methyl-1,3-oxazole-5-carboxamide?
2-ethyl-N-[(4S)-1-(1H-imidazol-2-ylmethyl)azepan-4-yl]-4-methyl-1,3-oxazole-5-carboxamide has a molecular weight of 331.42 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[(4S)-1-(1H-imidazol-2-ylmethyl)azepan-4-yl]-4-methyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 164641829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).