5-[3-[3-(azetidin-3-yloxy)propyl]-2-oxoimidazol-1-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide

C24H33ClN4O4 — CID 22041629

IUPAC5-[3-[3-(azetidin-3-yloxy)propyl]-2-oxoimidazol-1-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide
SMILESO=C(NCC1(O)CCCCCC1)c1cc(-n2ccn(CCCOC3CNC3)c2=O)ccc1Cl
InChIInChI=1S/C24H33ClN4O4/c25-21-7-6-18(14-20(21)22(30)27-17-24(32)8-3-1-2-4-9-24)29-12-11-28(23(29)31)10-5-13-33-19-15-26-16-19/h6-7,11-12,14,19,26,32H,1-5,8-10,13,15-17H2,(H,27,30)
InChIKeyNWQRSGRVJFTUMT-UHFFFAOYSA-N
MW477.01 g/mol
LogP2.49
Rot. Bonds9

About 5-[3-[3-(azetidin-3-yloxy)propyl]-2-oxoimidazol-1-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide

5-[3-[3-(azetidin-3-yloxy)propyl]-2-oxoimidazol-1-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide (PubChem CID 22041629) has the molecular formula C24H33ClN4O4 and a molecular weight of 477.01 g/mol. Its IUPAC name is 5-[3-[3-(azetidin-3-yloxy)propyl]-2-oxoimidazol-1-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide.

Molecular Properties

Compound Name5-[3-[3-(azetidin-3-yloxy)propyl]-2-oxoimidazol-1-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide
PubChem CID22041629
Molecular FormulaC24H33ClN4O4
Molecular Weight477.01 g/mol
Exact Mass476.22
IUPAC Name5-[3-[3-(azetidin-3-yloxy)propyl]-2-oxoimidazol-1-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide
SMILESO=C(NCC1(O)CCCCCC1)c1cc(-n2ccn(CCCOC3CNC3)c2=O)ccc1Cl
InChIInChI=1S/C24H33ClN4O4/c25-21-7-6-18(14-20(21)22(30)27-17-24(32)8-3-1-2-4-9-24)29-12-11-28(23(29)31)10-5-13-33-19-15-26-16-19/h6-7,11-12,14,19,26,32H,1-5,8-10,13,15-17H2,(H,27,30)
InChIKeyNWQRSGRVJFTUMT-UHFFFAOYSA-N
XLogP2.49
TPSA97.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(azetidin-3-yloxy)propyl]-2-oxoimidazol-1-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide?
The IUPAC name of 5-[3-[3-(azetidin-3-yloxy)propyl]-2-oxoimidazol-1-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide (CID 22041629) is 5-[3-[3-(azetidin-3-yloxy)propyl]-2-oxoimidazol-1-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide.
What is the SMILES notation for 5-[3-[3-(azetidin-3-yloxy)propyl]-2-oxoimidazol-1-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide?
The canonical SMILES for 5-[3-[3-(azetidin-3-yloxy)propyl]-2-oxoimidazol-1-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide is O=C(NCC1(O)CCCCCC1)c1cc(-n2ccn(CCCOC3CNC3)c2=O)ccc1Cl.
What is the InChIKey of 5-[3-[3-(azetidin-3-yloxy)propyl]-2-oxoimidazol-1-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide?
The InChIKey is NWQRSGRVJFTUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN4O4/c25-21-7-6-18(14-20(21)22(30)27-17-24(32)8-3-1-2-4-9-24)29-12-11-28(23(29)31)10-5-13-33-19-15-26-16-19/h6-7,11-12,14,19,26,32H,1-5,8-10,13,15-17H2,(H,27,30).
What are the key properties of 5-[3-[3-(azetidin-3-yloxy)propyl]-2-oxoimidazol-1-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide?
5-[3-[3-(azetidin-3-yloxy)propyl]-2-oxoimidazol-1-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide has a molecular weight of 477.01 g/mol, XLogP of 2.49, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(azetidin-3-yloxy)propyl]-2-oxoimidazol-1-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide is sourced from PubChem (CID 22041629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).