(1-aminocyclohexyl)-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone

C18H31N5O3 — CID 119900041

IUPAC(1-aminocyclohexyl)-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone
SMILESCOC(C)c1noc(CN2CCCN(C(=O)C3(N)CCCCC3)CC2)n1
InChIInChI=1S/C18H31N5O3/c1-14(25-2)16-20-15(26-21-16)13-22-9-6-10-23(12-11-22)17(24)18(19)7-4-3-5-8-18/h14H,3-13,19H2,1-2H3
InChIKeyXDTZHNPDEGDNEM-UHFFFAOYSA-N
MW365.48 g/mol
LogP1.47
Rot. Bonds5

About (1-aminocyclohexyl)-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone

(1-aminocyclohexyl)-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 119900041) has the molecular formula C18H31N5O3 and a molecular weight of 365.48 g/mol. Its IUPAC name is (1-aminocyclohexyl)-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(1-aminocyclohexyl)-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone
PubChem CID119900041
Molecular FormulaC18H31N5O3
Molecular Weight365.48 g/mol
Exact Mass365.24
IUPAC Name(1-aminocyclohexyl)-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone
SMILESCOC(C)c1noc(CN2CCCN(C(=O)C3(N)CCCCC3)CC2)n1
InChIInChI=1S/C18H31N5O3/c1-14(25-2)16-20-15(26-21-16)13-22-9-6-10-23(12-11-22)17(24)18(19)7-4-3-5-8-18/h14H,3-13,19H2,1-2H3
InChIKeyXDTZHNPDEGDNEM-UHFFFAOYSA-N
XLogP1.47
TPSA97.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-aminocyclohexyl)-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (1-aminocyclohexyl)-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone (CID 119900041) is (1-aminocyclohexyl)-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (1-aminocyclohexyl)-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (1-aminocyclohexyl)-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone is COC(C)c1noc(CN2CCCN(C(=O)C3(N)CCCCC3)CC2)n1.
What is the InChIKey of (1-aminocyclohexyl)-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is XDTZHNPDEGDNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O3/c1-14(25-2)16-20-15(26-21-16)13-22-9-6-10-23(12-11-22)17(24)18(19)7-4-3-5-8-18/h14H,3-13,19H2,1-2H3.
What are the key properties of (1-aminocyclohexyl)-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone?
(1-aminocyclohexyl)-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 365.48 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-aminocyclohexyl)-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 119900041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).