1-(oxan-4-yl)-4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepane-6-carboxamide

C18H31N5O2 — CID 127245462

IUPAC1-(oxan-4-yl)-4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepane-6-carboxamide
SMILESCC(C)n1ccnc1CN1CCN(C2CCOCC2)CC(C(N)=O)C1
InChIInChI=1S/C18H31N5O2/c1-14(2)23-6-5-20-17(23)13-21-7-8-22(12-15(11-21)18(19)24)16-3-9-25-10-4-16/h5-6,14-16H,3-4,7-13H2,1-2H3,(H2,19,24)
InChIKeySEWVUFDXFIWACS-UHFFFAOYSA-N
MW349.48 g/mol
LogP0.86
Rot. Bonds5

About 1-(oxan-4-yl)-4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepane-6-carboxamide

1-(oxan-4-yl)-4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepane-6-carboxamide (PubChem CID 127245462) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-(oxan-4-yl)-4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name1-(oxan-4-yl)-4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepane-6-carboxamide
PubChem CID127245462
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Name1-(oxan-4-yl)-4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepane-6-carboxamide
SMILESCC(C)n1ccnc1CN1CCN(C2CCOCC2)CC(C(N)=O)C1
InChIInChI=1S/C18H31N5O2/c1-14(2)23-6-5-20-17(23)13-21-7-8-22(12-15(11-21)18(19)24)16-3-9-25-10-4-16/h5-6,14-16H,3-4,7-13H2,1-2H3,(H2,19,24)
InChIKeySEWVUFDXFIWACS-UHFFFAOYSA-N
XLogP0.86
TPSA76.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 127245439
(6S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 125025309
(6R)-1-(oxan-4-yl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4-diazepane-6-carboxamide
CID 124977669
(6R)-1-[(2-methoxyphenyl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 125011765
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-4-carboxamide
CID 167843932
1-(oxan-4-yl)-4-pyrimidin-2-yl-1,4-diazepane-6-carboxamide
CID 127245468
(6S)-1-(4,6-dimethylpyrimidin-2-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 124942903
[(2S)-4-[(1-propan-2-ylimidazol-2-yl)methyl]morpholin-2-yl]methanamine
CID 95211553
1-(oxan-4-yl)-4-(2-phenylethyl)-1,4-diazepane-6-carboxamide
CID 127245419
[(3S)-1-[(1-propan-2-ylimidazol-2-yl)methyl]piperidin-3-yl]-thiophen-2-ylmethanone
CID 95215186
[(3R)-1-[1-[(1-ethylimidazol-2-yl)methyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 95220320
(6R)-1-[(1-hydroxycyclohexyl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 124993790

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepane-6-carboxamide?
The IUPAC name of 1-(oxan-4-yl)-4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepane-6-carboxamide (CID 127245462) is 1-(oxan-4-yl)-4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepane-6-carboxamide.
What is the SMILES notation for 1-(oxan-4-yl)-4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepane-6-carboxamide?
The canonical SMILES for 1-(oxan-4-yl)-4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepane-6-carboxamide is CC(C)n1ccnc1CN1CCN(C2CCOCC2)CC(C(N)=O)C1.
What is the InChIKey of 1-(oxan-4-yl)-4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepane-6-carboxamide?
The InChIKey is SEWVUFDXFIWACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-14(2)23-6-5-20-17(23)13-21-7-8-22(12-15(11-21)18(19)24)16-3-9-25-10-4-16/h5-6,14-16H,3-4,7-13H2,1-2H3,(H2,19,24).
What are the key properties of 1-(oxan-4-yl)-4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepane-6-carboxamide?
1-(oxan-4-yl)-4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepane-6-carboxamide has a molecular weight of 349.48 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 127245462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).