2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[3-[2-(oxan-4-ylamino)-2-oxoethyl]-2-oxoimidazol-1-yl]benzamide

C25H33ClN4O5 — CID 22041630

IUPAC2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[3-[2-(oxan-4-ylamino)-2-oxoethyl]-2-oxoimidazol-1-yl]benzamide
SMILESO=C(Cn1ccn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O)NC1CCOCC1
InChIInChI=1S/C25H33ClN4O5/c26-21-6-5-19(15-20(21)23(32)27-17-25(34)9-3-1-2-4-10-25)30-12-11-29(24(30)33)16-22(31)28-18-7-13-35-14-8-18/h5-6,11-12,15,18,34H,1-4,7-10,13-14,16-17H2,(H,27,32)(H,28,31)
InChIKeyOMUAQWINFFHWEU-UHFFFAOYSA-N
MW505.02 g/mol
LogP2.40
Rot. Bonds7

About 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[3-[2-(oxan-4-ylamino)-2-oxoethyl]-2-oxoimidazol-1-yl]benzamide

2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[3-[2-(oxan-4-ylamino)-2-oxoethyl]-2-oxoimidazol-1-yl]benzamide (PubChem CID 22041630) has the molecular formula C25H33ClN4O5 and a molecular weight of 505.02 g/mol. Its IUPAC name is 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[3-[2-(oxan-4-ylamino)-2-oxoethyl]-2-oxoimidazol-1-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[3-[2-(oxan-4-ylamino)-2-oxoethyl]-2-oxoimidazol-1-yl]benzamide
PubChem CID22041630
Molecular FormulaC25H33ClN4O5
Molecular Weight505.02 g/mol
Exact Mass504.21
IUPAC Name2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[3-[2-(oxan-4-ylamino)-2-oxoethyl]-2-oxoimidazol-1-yl]benzamide
SMILESO=C(Cn1ccn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O)NC1CCOCC1
InChIInChI=1S/C25H33ClN4O5/c26-21-6-5-19(15-20(21)23(32)27-17-25(34)9-3-1-2-4-10-25)30-12-11-29(24(30)33)16-22(31)28-18-7-13-35-14-8-18/h5-6,11-12,15,18,34H,1-4,7-10,13-14,16-17H2,(H,27,32)(H,28,31)
InChIKeyOMUAQWINFFHWEU-UHFFFAOYSA-N
XLogP2.40
TPSA114.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.02
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[3-[2-(oxan-4-ylamino)-2-oxoethyl]-2-oxoimidazol-1-yl]benzamide?
The IUPAC name of 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[3-[2-(oxan-4-ylamino)-2-oxoethyl]-2-oxoimidazol-1-yl]benzamide (CID 22041630) is 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[3-[2-(oxan-4-ylamino)-2-oxoethyl]-2-oxoimidazol-1-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[3-[2-(oxan-4-ylamino)-2-oxoethyl]-2-oxoimidazol-1-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[3-[2-(oxan-4-ylamino)-2-oxoethyl]-2-oxoimidazol-1-yl]benzamide is O=C(Cn1ccn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O)NC1CCOCC1.
What is the InChIKey of 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[3-[2-(oxan-4-ylamino)-2-oxoethyl]-2-oxoimidazol-1-yl]benzamide?
The InChIKey is OMUAQWINFFHWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O5/c26-21-6-5-19(15-20(21)23(32)27-17-25(34)9-3-1-2-4-10-25)30-12-11-29(24(30)33)16-22(31)28-18-7-13-35-14-8-18/h5-6,11-12,15,18,34H,1-4,7-10,13-14,16-17H2,(H,27,32)(H,28,31).
What are the key properties of 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[3-[2-(oxan-4-ylamino)-2-oxoethyl]-2-oxoimidazol-1-yl]benzamide?
2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[3-[2-(oxan-4-ylamino)-2-oxoethyl]-2-oxoimidazol-1-yl]benzamide has a molecular weight of 505.02 g/mol, XLogP of 2.40, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[3-[2-(oxan-4-ylamino)-2-oxoethyl]-2-oxoimidazol-1-yl]benzamide is sourced from PubChem (CID 22041630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).