N-[(2S)-1-(benzylamino)-1-oxo-4-(triazol-1-yl)butan-2-yl]furan-2-carboxamide

C18H19N5O3 — CID 126601779

IUPACN-[(2S)-1-(benzylamino)-1-oxo-4-(triazol-1-yl)butan-2-yl]furan-2-carboxamide
SMILESO=C(N[C@@H](CCn1ccnn1)C(=O)NCc1ccccc1)c1ccco1
InChIInChI=1S/C18H19N5O3/c24-17(19-13-14-5-2-1-3-6-14)15(8-10-23-11-9-20-22-23)21-18(25)16-7-4-12-26-16/h1-7,9,11-12,15H,8,10,13H2,(H,19,24)(H,21,25)/t15-/m0/s1
InChIKeyTXMQCACEIZKFMD-HNNXBMFYSA-N
MW353.38 g/mol
LogP1.38
Rot. Bonds8

About N-[(2S)-1-(benzylamino)-1-oxo-4-(triazol-1-yl)butan-2-yl]furan-2-carboxamide

N-[(2S)-1-(benzylamino)-1-oxo-4-(triazol-1-yl)butan-2-yl]furan-2-carboxamide (PubChem CID 126601779) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is N-[(2S)-1-(benzylamino)-1-oxo-4-(triazol-1-yl)butan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(benzylamino)-1-oxo-4-(triazol-1-yl)butan-2-yl]furan-2-carboxamide
PubChem CID126601779
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC NameN-[(2S)-1-(benzylamino)-1-oxo-4-(triazol-1-yl)butan-2-yl]furan-2-carboxamide
SMILESO=C(N[C@@H](CCn1ccnn1)C(=O)NCc1ccccc1)c1ccco1
InChIInChI=1S/C18H19N5O3/c24-17(19-13-14-5-2-1-3-6-14)15(8-10-23-11-9-20-22-23)21-18(25)16-7-4-12-26-16/h1-7,9,11-12,15H,8,10,13H2,(H,19,24)(H,21,25)/t15-/m0/s1
InChIKeyTXMQCACEIZKFMD-HNNXBMFYSA-N
XLogP1.38
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(benzylamino)-1-oxo-4-(triazol-1-yl)butan-2-yl]furan-2-carboxamide?
The IUPAC name of N-[(2S)-1-(benzylamino)-1-oxo-4-(triazol-1-yl)butan-2-yl]furan-2-carboxamide (CID 126601779) is N-[(2S)-1-(benzylamino)-1-oxo-4-(triazol-1-yl)butan-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-(benzylamino)-1-oxo-4-(triazol-1-yl)butan-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[(2S)-1-(benzylamino)-1-oxo-4-(triazol-1-yl)butan-2-yl]furan-2-carboxamide is O=C(N[C@@H](CCn1ccnn1)C(=O)NCc1ccccc1)c1ccco1.
What is the InChIKey of N-[(2S)-1-(benzylamino)-1-oxo-4-(triazol-1-yl)butan-2-yl]furan-2-carboxamide?
The InChIKey is TXMQCACEIZKFMD-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19N5O3/c24-17(19-13-14-5-2-1-3-6-14)15(8-10-23-11-9-20-22-23)21-18(25)16-7-4-12-26-16/h1-7,9,11-12,15H,8,10,13H2,(H,19,24)(H,21,25)/t15-/m0/s1.
What are the key properties of N-[(2S)-1-(benzylamino)-1-oxo-4-(triazol-1-yl)butan-2-yl]furan-2-carboxamide?
N-[(2S)-1-(benzylamino)-1-oxo-4-(triazol-1-yl)butan-2-yl]furan-2-carboxamide has a molecular weight of 353.38 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(benzylamino)-1-oxo-4-(triazol-1-yl)butan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 126601779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).