1-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide

C16H27N5O2 — CID 118740246

IUPAC1-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
SMILESCc1[nH]cnc1CN1CCN(C2CCOCC2)CC(C(N)=O)C1
InChIInChI=1S/C16H27N5O2/c1-12-15(19-11-18-12)10-20-4-5-21(9-13(8-20)16(17)22)14-2-6-23-7-3-14/h11,13-14H,2-10H2,1H3,(H2,17,22)(H,18,19)
InChIKeyMMVBNGULIUZJCH-UHFFFAOYSA-N
MW321.43 g/mol
LogP0.12
Rot. Bonds4

About 1-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide

1-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide (PubChem CID 118740246) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 1-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name1-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
PubChem CID118740246
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Name1-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
SMILESCc1[nH]cnc1CN1CCN(C2CCOCC2)CC(C(N)=O)C1
InChIInChI=1S/C16H27N5O2/c1-12-15(19-11-18-12)10-20-4-5-21(9-13(8-20)16(17)22)14-2-6-23-7-3-14/h11,13-14H,2-10H2,1H3,(H2,17,22)(H,18,19)
InChIKeyMMVBNGULIUZJCH-UHFFFAOYSA-N
XLogP0.12
TPSA87.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
The IUPAC name of 1-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide (CID 118740246) is 1-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide.
What is the SMILES notation for 1-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
The canonical SMILES for 1-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide is Cc1[nH]cnc1CN1CCN(C2CCOCC2)CC(C(N)=O)C1.
What is the InChIKey of 1-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
The InChIKey is MMVBNGULIUZJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-12-15(19-11-18-12)10-20-4-5-21(9-13(8-20)16(17)22)14-2-6-23-7-3-14/h11,13-14H,2-10H2,1H3,(H2,17,22)(H,18,19).
What are the key properties of 1-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
1-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide has a molecular weight of 321.43 g/mol, XLogP of 0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 118740246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).