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

C20H23ClN4O3 — CID 87900047

IUPAC2-chloro-5-[3-(cyanomethyl)-2-oxoimidazol-1-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide
SMILESN#CCn1ccn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O
InChIInChI=1S/C20H23ClN4O3/c21-17-6-5-15(25-12-11-24(10-9-22)19(25)27)13-16(17)18(26)23-14-20(28)7-3-1-2-4-8-20/h5-6,11-13,28H,1-4,7-8,10,14H2,(H,23,26)
InChIKeyIIZVXAJAVUVRMT-UHFFFAOYSA-N
MW402.88 g/mol
LogP2.63
Rot. Bonds5

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

2-chloro-5-[3-(cyanomethyl)-2-oxoimidazol-1-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide (PubChem CID 87900047) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is 2-chloro-5-[3-(cyanomethyl)-2-oxoimidazol-1-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-[3-(cyanomethyl)-2-oxoimidazol-1-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide
PubChem CID87900047
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Name2-chloro-5-[3-(cyanomethyl)-2-oxoimidazol-1-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide
SMILESN#CCn1ccn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O
InChIInChI=1S/C20H23ClN4O3/c21-17-6-5-15(25-12-11-24(10-9-22)19(25)27)13-16(17)18(26)23-14-20(28)7-3-1-2-4-8-20/h5-6,11-13,28H,1-4,7-8,10,14H2,(H,23,26)
InChIKeyIIZVXAJAVUVRMT-UHFFFAOYSA-N
XLogP2.63
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-5-[4-(2-cyanoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide
CID 10252961
5-amino-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide
CID 65123464
2-chloro-5-[3-(3,4-dihydroxybutyl)-4-methyl-2-oxoimidazol-1-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide;2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[2-oxo-3-(3-piperidin-4-yloxypropyl)imidazol-1-yl]benzamide
CID 87969532
2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
CID 11744510
2-chloro-5-[3,5-dioxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide
CID 22267535
2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-morpholin-4-ylpropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
CID 23405809
[1-[2-[4-chloro-3-[(1-hydroxycycloheptyl)methylcarbamoyl]phenyl]-3,5-dioxo-1,2,4-triazin-4-yl]-1,1-difluorooxy-2-hydroxypropan-2-yl] hypofluorite
CID 142676006
2-chloro-N-[(1-hydroxycycloheptyl)methyl]-4-methylbenzamide
CID 106509758
4-amino-2-chloro-N-[(1-hydroxycyclohexyl)methyl]benzamide
CID 65103472
2-chloro-N-[(1-hydroxycyclopentyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
CID 23405822
2-chloro-5-[3-(cyanomethyl)-4-methyl-2-oxoimidazol-1-yl]-N-[cycloheptyl(hydroxy)methyl]benzamide;2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-(2-hydroxyethyl)-2-oxoimidazol-1-yl]benzamide
CID 87965573
2-chloro-N-[(1-hydroxycyclohexyl)methyl]furan-3-carboxamide
CID 106686927

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-(cyanomethyl)-2-oxoimidazol-1-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide?
The IUPAC name of 2-chloro-5-[3-(cyanomethyl)-2-oxoimidazol-1-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide (CID 87900047) is 2-chloro-5-[3-(cyanomethyl)-2-oxoimidazol-1-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide.
What is the SMILES notation for 2-chloro-5-[3-(cyanomethyl)-2-oxoimidazol-1-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide?
The canonical SMILES for 2-chloro-5-[3-(cyanomethyl)-2-oxoimidazol-1-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide is N#CCn1ccn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O.
What is the InChIKey of 2-chloro-5-[3-(cyanomethyl)-2-oxoimidazol-1-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide?
The InChIKey is IIZVXAJAVUVRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c21-17-6-5-15(25-12-11-24(10-9-22)19(25)27)13-16(17)18(26)23-14-20(28)7-3-1-2-4-8-20/h5-6,11-13,28H,1-4,7-8,10,14H2,(H,23,26).
What are the key properties of 2-chloro-5-[3-(cyanomethyl)-2-oxoimidazol-1-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide?
2-chloro-5-[3-(cyanomethyl)-2-oxoimidazol-1-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide has a molecular weight of 402.88 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-(cyanomethyl)-2-oxoimidazol-1-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide is sourced from PubChem (CID 87900047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).