N-[(2R)-1-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide

C25H28ClN5O2 — CID 36939455

IUPACN-[(2R)-1-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(Cl)c(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C25H28ClN5O2/c1-16(2)22(28-24(32)17-9-5-3-6-10-17)25(33)27-18-12-13-20(26)19(15-18)23-30-29-21-11-7-4-8-14-31(21)23/h3,5-6,9-10,12-13,15-16,22H,4,7-8,11,14H2,1-2H3,(H,27,33)(H,28,32)/t22-/m1/s1
InChIKeyPNQIAUFMGMSPRH-JOCHJYFZSA-N
MW465.99 g/mol
LogP4.72
Rot. Bonds6

About N-[(2R)-1-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide

N-[(2R)-1-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 36939455) has the molecular formula C25H28ClN5O2 and a molecular weight of 465.99 g/mol. Its IUPAC name is N-[(2R)-1-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2R)-1-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID36939455
Molecular FormulaC25H28ClN5O2
Molecular Weight465.99 g/mol
Exact Mass465.19
IUPAC NameN-[(2R)-1-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(Cl)c(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C25H28ClN5O2/c1-16(2)22(28-24(32)17-9-5-3-6-10-17)25(33)27-18-12-13-20(26)19(15-18)23-30-29-21-11-7-4-8-14-31(21)23/h3,5-6,9-10,12-13,15-16,22H,4,7-8,11,14H2,1-2H3,(H,27,33)(H,28,32)/t22-/m1/s1
InChIKeyPNQIAUFMGMSPRH-JOCHJYFZSA-N
XLogP4.72
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.99
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 36938860
N-[1-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 42945124
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3,5-dimethylbenzamide
CID 46550097
(2S)-2-amino-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-methylpentanamide;dihydrochloride
CID 119842860
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylsulfanylbenzamide
CID 112813271
N-[1-oxo-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propan-2-yl]benzamide
CID 18273350
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-iodobenzamide
CID 36938964
2-(4-bromophenoxy)-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 46550115
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-nitrobenzamide
CID 36938644
2-chloro-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-methylsulfanylbenzamide
CID 46550109
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-methoxybutanamide
CID 55762206
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxamide
CID 55604100

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of N-[(2R)-1-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide (CID 36939455) is N-[(2R)-1-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[(2R)-1-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[(2R)-1-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(Cl)c(-c2nnc3n2CCCCC3)c1.
What is the InChIKey of N-[(2R)-1-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is PNQIAUFMGMSPRH-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H28ClN5O2/c1-16(2)22(28-24(32)17-9-5-3-6-10-17)25(33)27-18-12-13-20(26)19(15-18)23-30-29-21-11-7-4-8-14-31(21)23/h3,5-6,9-10,12-13,15-16,22H,4,7-8,11,14H2,1-2H3,(H,27,33)(H,28,32)/t22-/m1/s1.
What are the key properties of N-[(2R)-1-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide?
N-[(2R)-1-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 465.99 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 36939455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).