N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide

C22H25N5O2 — CID 5273825

IUPACN-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide
SMILESO=C(NC1CCCCC1)[C@H](Cc1ccccc1)NC(=O)n1nnc2ccccc21
InChIInChI=1S/C22H25N5O2/c28-21(23-17-11-5-2-6-12-17)19(15-16-9-3-1-4-10-16)24-22(29)27-20-14-8-7-13-18(20)25-26-27/h1,3-4,7-10,13-14,17,19H,2,5-6,11-12,15H2,(H,23,28)(H,24,29)/t19-/m0/s1
InChIKeyANTPFYLQZPZACB-IBGZPJMESA-N
MW391.48 g/mol
LogP3.05
Rot. Bonds5

About N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide

N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide (PubChem CID 5273825) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide
PubChem CID5273825
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC NameN-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide
SMILESO=C(NC1CCCCC1)[C@H](Cc1ccccc1)NC(=O)n1nnc2ccccc21
InChIInChI=1S/C22H25N5O2/c28-21(23-17-11-5-2-6-12-17)19(15-16-9-3-1-4-10-16)24-22(29)27-20-14-8-7-13-18(20)25-26-27/h1,3-4,7-10,13-14,17,19H,2,5-6,11-12,15H2,(H,23,28)(H,24,29)/t19-/m0/s1
InChIKeyANTPFYLQZPZACB-IBGZPJMESA-N
XLogP3.05
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4-Benzhydryl-piperazin-1-yl)-benzotriazol-1-yl-methanone
CID 71453311
N-(1H-Benzotriazol-1-ylmethyl)benzamide
CID 726179
Benzotriazol-1-yl-(4-benzylpiperidin-1-yl)methanone
CID 17989764
(1H-benzo(d)(1,2,3)triazol-1-yl)(4-benzylpiperazin-1-yl)methanone
CID 66683014
N-(4-phenylbutyl)-1H-benzo[d][1,2,3]triazole-1-carboxamide
CID 86663116
Cmdc.202100576, 19d
CID 156907378
2-(1H-1,2,3-benzotriazol-1-yl)-N-benzylacetamide
CID 733623
2-[(2-Benzotriazol-1-yl-acetyl)-butyl-amino]-N-(2-methoxy-ethyl)-2-phenyl-acetamide
CID 3212034
(R)-1-((1H-benzo[d][1,2,3]triazol-1-yl)methyl)-4-(3-amino-4-(2,4,5-trifluorophenyl)butanoyl)piperazin-2-one
CID 54585462
3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide
CID 71456812
3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N-cyclohexylbenzamide
CID 71456813
3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N-phenylbenzamide
CID 71458675

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide?
The IUPAC name of N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide (CID 5273825) is N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide?
The canonical SMILES for N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide is O=C(NC1CCCCC1)[C@H](Cc1ccccc1)NC(=O)n1nnc2ccccc21.
What is the InChIKey of N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide?
The InChIKey is ANTPFYLQZPZACB-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25N5O2/c28-21(23-17-11-5-2-6-12-17)19(15-16-9-3-1-4-10-16)24-22(29)27-20-14-8-7-13-18(20)25-26-27/h1,3-4,7-10,13-14,17,19H,2,5-6,11-12,15H2,(H,23,28)(H,24,29)/t19-/m0/s1.
What are the key properties of N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide?
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide has a molecular weight of 391.48 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide is sourced from PubChem (CID 5273825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).