N-(3-methylphenyl)-4-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperazine-1-carboxamide

C21H28N6O3 — CID 56510071

IUPACN-(3-methylphenyl)-4-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(C(=O)Cn3nc4n(c3=O)CCCCC4)CC2)c1
InChIInChI=1S/C21H28N6O3/c1-16-6-5-7-17(14-16)22-20(29)25-12-10-24(11-13-25)19(28)15-27-21(30)26-9-4-2-3-8-18(26)23-27/h5-7,14H,2-4,8-13,15H2,1H3,(H,22,29)
InChIKeyKZDMVRPQBJDSMB-UHFFFAOYSA-N
MW412.49 g/mol
LogP1.46
Rot. Bonds3

About N-(3-methylphenyl)-4-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperazine-1-carboxamide

N-(3-methylphenyl)-4-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperazine-1-carboxamide (PubChem CID 56510071) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is N-(3-methylphenyl)-4-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-4-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperazine-1-carboxamide
PubChem CID56510071
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC NameN-(3-methylphenyl)-4-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(C(=O)Cn3nc4n(c3=O)CCCCC4)CC2)c1
InChIInChI=1S/C21H28N6O3/c1-16-6-5-7-17(14-16)22-20(29)25-12-10-24(11-13-25)19(28)15-27-21(30)26-9-4-2-3-8-18(26)23-27/h5-7,14H,2-4,8-13,15H2,1H3,(H,22,29)
InChIKeyKZDMVRPQBJDSMB-UHFFFAOYSA-N
XLogP1.46
TPSA92.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-methylphenyl)-4-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperazine-1-carboxamide with MolForge

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Related Compounds

2-[2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 55752160
2-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 55583567
2-methyl-N-[1-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperidin-4-yl]benzamide
CID 55688968
N-(3-methylphenyl)-4-(4-piperidin-1-ylphenyl)piperazine-1-carboxamide
CID 113111218
N-(2-methoxyphenyl)-1-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperidine-4-carboxamide
CID 55653473
2-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 134028014
4-methyl-3-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]-N-phenylbenzamide
CID 78887484
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(3-methylphenyl)acetamide
CID 34905400
4-cyclopropylidene-N-(3-methylphenyl)piperidine-1-carboxamide
CID 121187164
N-[4-(diethylamino)phenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 39126180
2-chloro-N,N-diethyl-4-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]benzamide
CID 55673151
ethyl 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate
CID 62936981

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-4-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperazine-1-carboxamide?
The IUPAC name of N-(3-methylphenyl)-4-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperazine-1-carboxamide (CID 56510071) is N-(3-methylphenyl)-4-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-methylphenyl)-4-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-methylphenyl)-4-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperazine-1-carboxamide is Cc1cccc(NC(=O)N2CCN(C(=O)Cn3nc4n(c3=O)CCCCC4)CC2)c1.
What is the InChIKey of N-(3-methylphenyl)-4-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperazine-1-carboxamide?
The InChIKey is KZDMVRPQBJDSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-16-6-5-7-17(14-16)22-20(29)25-12-10-24(11-13-25)19(28)15-27-21(30)26-9-4-2-3-8-18(26)23-27/h5-7,14H,2-4,8-13,15H2,1H3,(H,22,29).
What are the key properties of N-(3-methylphenyl)-4-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperazine-1-carboxamide?
N-(3-methylphenyl)-4-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperazine-1-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-4-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperazine-1-carboxamide is sourced from PubChem (CID 56510071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).