(2R)-2-methyl-3-oxo-N-[(1S)-1-[4-(triazol-1-yl)phenyl]ethyl]-1,4-diazepane-1-carboxamide

C17H22N6O2 — CID 124623328

IUPAC(2R)-2-methyl-3-oxo-N-[(1S)-1-[4-(triazol-1-yl)phenyl]ethyl]-1,4-diazepane-1-carboxamide
SMILESC[C@H](NC(=O)N1CCCNC(=O)[C@H]1C)c1ccc(-n2ccnn2)cc1
InChIInChI=1S/C17H22N6O2/c1-12(14-4-6-15(7-5-14)23-11-9-19-21-23)20-17(25)22-10-3-8-18-16(24)13(22)2/h4-7,9,11-13H,3,8,10H2,1-2H3,(H,18,24)(H,20,25)/t12-,13+/m0/s1
InChIKeyIEVRRAJIHKVVTR-QWHCGFSZSA-N
MW342.40 g/mol
LogP1.25
Rot. Bonds3

About (2R)-2-methyl-3-oxo-N-[(1S)-1-[4-(triazol-1-yl)phenyl]ethyl]-1,4-diazepane-1-carboxamide

(2R)-2-methyl-3-oxo-N-[(1S)-1-[4-(triazol-1-yl)phenyl]ethyl]-1,4-diazepane-1-carboxamide (PubChem CID 124623328) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is (2R)-2-methyl-3-oxo-N-[(1S)-1-[4-(triazol-1-yl)phenyl]ethyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-methyl-3-oxo-N-[(1S)-1-[4-(triazol-1-yl)phenyl]ethyl]-1,4-diazepane-1-carboxamide
PubChem CID124623328
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name(2R)-2-methyl-3-oxo-N-[(1S)-1-[4-(triazol-1-yl)phenyl]ethyl]-1,4-diazepane-1-carboxamide
SMILESC[C@H](NC(=O)N1CCCNC(=O)[C@H]1C)c1ccc(-n2ccnn2)cc1
InChIInChI=1S/C17H22N6O2/c1-12(14-4-6-15(7-5-14)23-11-9-19-21-23)20-17(25)22-10-3-8-18-16(24)13(22)2/h4-7,9,11-13H,3,8,10H2,1-2H3,(H,18,24)(H,20,25)/t12-,13+/m0/s1
InChIKeyIEVRRAJIHKVVTR-QWHCGFSZSA-N
XLogP1.25
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-methyl-3-oxo-N-[(1S)-1-[4-(triazol-1-yl)phenyl]ethyl]-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

4-methyl-N-[1-[4-(triazol-1-yl)phenyl]ethyl]piperidine-1-carboxamide
CID 75390249
2-(2-hydroxyethyl)-N-[1-[4-(triazol-1-yl)phenyl]ethyl]piperidine-1-carboxamide
CID 75444904
(2R)-2-amino-N-[1-[4-(triazol-1-yl)phenyl]ethyl]propanamide
CID 120873593
6-methyl-2-oxo-N-[(1R)-1-[4-(triazol-1-yl)phenyl]ethyl]-1H-pyridine-3-carboxamide
CID 97069718
6-methyl-2-oxo-N-[1-[4-(triazol-1-yl)phenyl]ethyl]-1H-pyridine-3-carboxamide
CID 71909355
3-chloro-N-[(1S)-1-[4-(triazol-1-yl)phenyl]ethyl]pyridine-4-carboxamide
CID 97244358
N-[(1R)-1-[4-(triazol-1-yl)phenyl]ethyl]thiophene-3-carboxamide
CID 97244375
1-ethyl-N-[(1S)-1-[4-(triazol-1-yl)phenyl]ethyl]pyrazole-4-carboxamide
CID 97060214
5-methyl-1-[1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122123920
1-acetyl-N-[4-(triazol-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 71878974
4-phenoxy-N-[(1R)-1-[4-(triazol-1-yl)phenyl]ethyl]butanamide
CID 97088570
2-(4-ethoxyphenyl)sulfanyl-N-[1-[4-(triazol-1-yl)phenyl]ethyl]acetamide
CID 71909350

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-3-oxo-N-[(1S)-1-[4-(triazol-1-yl)phenyl]ethyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of (2R)-2-methyl-3-oxo-N-[(1S)-1-[4-(triazol-1-yl)phenyl]ethyl]-1,4-diazepane-1-carboxamide (CID 124623328) is (2R)-2-methyl-3-oxo-N-[(1S)-1-[4-(triazol-1-yl)phenyl]ethyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for (2R)-2-methyl-3-oxo-N-[(1S)-1-[4-(triazol-1-yl)phenyl]ethyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for (2R)-2-methyl-3-oxo-N-[(1S)-1-[4-(triazol-1-yl)phenyl]ethyl]-1,4-diazepane-1-carboxamide is C[C@H](NC(=O)N1CCCNC(=O)[C@H]1C)c1ccc(-n2ccnn2)cc1.
What is the InChIKey of (2R)-2-methyl-3-oxo-N-[(1S)-1-[4-(triazol-1-yl)phenyl]ethyl]-1,4-diazepane-1-carboxamide?
The InChIKey is IEVRRAJIHKVVTR-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-12(14-4-6-15(7-5-14)23-11-9-19-21-23)20-17(25)22-10-3-8-18-16(24)13(22)2/h4-7,9,11-13H,3,8,10H2,1-2H3,(H,18,24)(H,20,25)/t12-,13+/m0/s1.
What are the key properties of (2R)-2-methyl-3-oxo-N-[(1S)-1-[4-(triazol-1-yl)phenyl]ethyl]-1,4-diazepane-1-carboxamide?
(2R)-2-methyl-3-oxo-N-[(1S)-1-[4-(triazol-1-yl)phenyl]ethyl]-1,4-diazepane-1-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-3-oxo-N-[(1S)-1-[4-(triazol-1-yl)phenyl]ethyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 124623328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).