(3-methyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methanone

C22H29N5O2 — CID 167899905

IUPAC(3-methyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methanone
SMILESCC(C)c1ccc(C(=O)N2CCN(C(=O)C3CCCc4nnn(C)c43)CC2)cc1
InChIInChI=1S/C22H29N5O2/c1-15(2)16-7-9-17(10-8-16)21(28)26-11-13-27(14-12-26)22(29)18-5-4-6-19-20(18)25(3)24-23-19/h7-10,15,18H,4-6,11-14H2,1-3H3
InChIKeyZGXHWHWWNJRNFD-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.34
Rot. Bonds3

About (3-methyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methanone

(3-methyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methanone (PubChem CID 167899905) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is (3-methyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-methyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methanone
PubChem CID167899905
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name(3-methyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methanone
SMILESCC(C)c1ccc(C(=O)N2CCN(C(=O)C3CCCc4nnn(C)c43)CC2)cc1
InChIInChI=1S/C22H29N5O2/c1-15(2)16-7-9-17(10-8-16)21(28)26-11-13-27(14-12-26)22(29)18-5-4-6-19-20(18)25(3)24-23-19/h7-10,15,18H,4-6,11-14H2,1-3H3
InChIKeyZGXHWHWWNJRNFD-UHFFFAOYSA-N
XLogP2.34
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methylpiperazin-1-yl)-[1-(4-propan-2-ylbenzoyl)piperidin-4-yl]methanone
CID 130315888
azepan-1-yl-[1-(4-propan-2-ylbenzoyl)piperidin-4-yl]methanone
CID 55408103
[4-(2-hydroxyethyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone chloride
CID 53312695
[4-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 100672915
(4-methylpiperazin-1-yl)-[4-(4-propan-2-ylphenyl)phenyl]methanone
CID 59232586
(4-aminopiperidin-1-yl)-(4-propan-2-ylphenyl)methanone
CID 18071748
N,N-diethyl-4-[4-(4-propan-2-ylbenzoyl)piperazine-1-carbonyl]piperidine-1-carboxamide
CID 55683412
[4-(6-methylpyridine-3-carbonyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 39991441
[4-(4,5-dimethyl-1,2,4-triazol-3-yl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 126812437
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(4-propan-2-ylphenyl)methanone
CID 63394284
[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methanone
CID 38028783
(3-methylazetidin-1-yl)-(4-propan-2-ylphenyl)methanone
CID 176864535

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methanone?
The IUPAC name of (3-methyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methanone (CID 167899905) is (3-methyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-methyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-methyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methanone is CC(C)c1ccc(C(=O)N2CCN(C(=O)C3CCCc4nnn(C)c43)CC2)cc1.
What is the InChIKey of (3-methyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methanone?
The InChIKey is ZGXHWHWWNJRNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-15(2)16-7-9-17(10-8-16)21(28)26-11-13-27(14-12-26)22(29)18-5-4-6-19-20(18)25(3)24-23-19/h7-10,15,18H,4-6,11-14H2,1-3H3.
What are the key properties of (3-methyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methanone?
(3-methyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methanone has a molecular weight of 395.51 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methanone is sourced from PubChem (CID 167899905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).