2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-[2-(dimethylamino)-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide

C22H30ClN5O4 — CID 22041652

IUPAC2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-[2-(dimethylamino)-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide
SMILESCc1nn(-c2ccc(Cl)c(C(=O)NC(O)C3CCCCCC3)c2)c(=O)n1CC(=O)N(C)C
InChIInChI=1S/C22H30ClN5O4/c1-14-25-28(22(32)27(14)13-19(29)26(2)3)16-10-11-18(23)17(12-16)21(31)24-20(30)15-8-6-4-5-7-9-15/h10-12,15,20,30H,4-9,13H2,1-3H3,(H,24,31)
InChIKeyGMEKRSBRPJEKDJ-UHFFFAOYSA-N
MW463.97 g/mol
LogP2.10
Rot. Bonds6

About 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-[2-(dimethylamino)-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide

2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-[2-(dimethylamino)-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide (PubChem CID 22041652) has the molecular formula C22H30ClN5O4 and a molecular weight of 463.97 g/mol. Its IUPAC name is 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-[2-(dimethylamino)-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-[2-(dimethylamino)-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide
PubChem CID22041652
Molecular FormulaC22H30ClN5O4
Molecular Weight463.97 g/mol
Exact Mass463.20
IUPAC Name2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-[2-(dimethylamino)-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide
SMILESCc1nn(-c2ccc(Cl)c(C(=O)NC(O)C3CCCCCC3)c2)c(=O)n1CC(=O)N(C)C
InChIInChI=1S/C22H30ClN5O4/c1-14-25-28(22(32)27(14)13-19(29)26(2)3)16-10-11-18(23)17(12-16)21(31)24-20(30)15-8-6-4-5-7-9-15/h10-12,15,20,30H,4-9,13H2,1-3H3,(H,24,31)
InChIKeyGMEKRSBRPJEKDJ-UHFFFAOYSA-N
XLogP2.10
TPSA109.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-[2-(dimethylamino)-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide?
The IUPAC name of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-[2-(dimethylamino)-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide (CID 22041652) is 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-[2-(dimethylamino)-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-[2-(dimethylamino)-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide?
The canonical SMILES for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-[2-(dimethylamino)-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide is Cc1nn(-c2ccc(Cl)c(C(=O)NC(O)C3CCCCCC3)c2)c(=O)n1CC(=O)N(C)C.
What is the InChIKey of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-[2-(dimethylamino)-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide?
The InChIKey is GMEKRSBRPJEKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O4/c1-14-25-28(22(32)27(14)13-19(29)26(2)3)16-10-11-18(23)17(12-16)21(31)24-20(30)15-8-6-4-5-7-9-15/h10-12,15,20,30H,4-9,13H2,1-3H3,(H,24,31).
What are the key properties of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-[2-(dimethylamino)-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide?
2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-[2-(dimethylamino)-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide has a molecular weight of 463.97 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-[2-(dimethylamino)-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide is sourced from PubChem (CID 22041652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).