N-(2-hydroxyethyl)-4-[1-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]benzotriazol-5-yl]benzamide

C25H27N7O2 — CID 57405422

IUPACN-(2-hydroxyethyl)-4-[1-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]benzotriazol-5-yl]benzamide
SMILESCc1cnc(N2CCC(n3nnc4cc(-c5ccc(C(=O)NCCO)cc5)ccc43)CC2)nc1
InChIInChI=1S/C25H27N7O2/c1-17-15-27-25(28-16-17)31-11-8-21(9-12-31)32-23-7-6-20(14-22(23)29-30-32)18-2-4-19(5-3-18)24(34)26-10-13-33/h2-7,14-16,21,33H,8-13H2,1H3,(H,26,34)
InChIKeyANEGJXZURJGSRP-UHFFFAOYSA-N
MW457.54 g/mol
LogP2.76
Rot. Bonds6

About N-(2-hydroxyethyl)-4-[1-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]benzotriazol-5-yl]benzamide

N-(2-hydroxyethyl)-4-[1-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]benzotriazol-5-yl]benzamide (PubChem CID 57405422) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-[1-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]benzotriazol-5-yl]benzamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-4-[1-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]benzotriazol-5-yl]benzamide
PubChem CID57405422
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC NameN-(2-hydroxyethyl)-4-[1-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]benzotriazol-5-yl]benzamide
SMILESCc1cnc(N2CCC(n3nnc4cc(-c5ccc(C(=O)NCCO)cc5)ccc43)CC2)nc1
InChIInChI=1S/C25H27N7O2/c1-17-15-27-25(28-16-17)31-11-8-21(9-12-31)32-23-7-6-20(14-22(23)29-30-32)18-2-4-19(5-3-18)24(34)26-10-13-33/h2-7,14-16,21,33H,8-13H2,1H3,(H,26,34)
InChIKeyANEGJXZURJGSRP-UHFFFAOYSA-N
XLogP2.76
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-methoxy-N'-[2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]acetyl]benzohydrazide
CID 3229067
1-cyclopropylbenzotriazole-5-carboxylic acid
CID 10465474
N-(2-hydroxyethyl)-2-[2-(4-propylpiperidin-1-yl)pyrimidin-5-yl]-1,3-benzothiazole-6-carboxamide
CID 153352061
4-[1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]indazol-5-yl]-N-methyl-N-propan-2-ylbenzamide
CID 57405096
2-(4-methylpiperidin-1-yl)-N-propylpyrimidine-5-carboxamide
CID 109246476
1-cyclopentyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzotriazole-5-carboxamide
CID 46296501
1-[5-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methyl]-2-pyridinyl]-N-(2-hydroxyethyl)indole-5-carboxamide
CID 158631586
N-cyclohexyl-4-(2-piperidin-1-ylpyrimidin-5-yl)benzamide
CID 53108563
N,N-dimethyl-4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylbenzamide
CID 656159
1-cyclohexyl-N-[(2R)-2-(dimethylamino)-3-methylbutyl]benzotriazole-5-carboxamide
CID 92613233
1-cyclohexyl-N-[(2S)-2-(dimethylamino)-3-methylbutyl]benzotriazole-5-carboxamide
CID 92613232
4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonyl-N-(2-methylcyclohexyl)benzamide
CID 3219957

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-[1-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]benzotriazol-5-yl]benzamide?
The IUPAC name of N-(2-hydroxyethyl)-4-[1-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]benzotriazol-5-yl]benzamide (CID 57405422) is N-(2-hydroxyethyl)-4-[1-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]benzotriazol-5-yl]benzamide.
What is the SMILES notation for N-(2-hydroxyethyl)-4-[1-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]benzotriazol-5-yl]benzamide?
The canonical SMILES for N-(2-hydroxyethyl)-4-[1-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]benzotriazol-5-yl]benzamide is Cc1cnc(N2CCC(n3nnc4cc(-c5ccc(C(=O)NCCO)cc5)ccc43)CC2)nc1.
What is the InChIKey of N-(2-hydroxyethyl)-4-[1-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]benzotriazol-5-yl]benzamide?
The InChIKey is ANEGJXZURJGSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-17-15-27-25(28-16-17)31-11-8-21(9-12-31)32-23-7-6-20(14-22(23)29-30-32)18-2-4-19(5-3-18)24(34)26-10-13-33/h2-7,14-16,21,33H,8-13H2,1H3,(H,26,34).
What are the key properties of N-(2-hydroxyethyl)-4-[1-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]benzotriazol-5-yl]benzamide?
N-(2-hydroxyethyl)-4-[1-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]benzotriazol-5-yl]benzamide has a molecular weight of 457.54 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-4-[1-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]benzotriazol-5-yl]benzamide is sourced from PubChem (CID 57405422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).