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

C12H22N6O — CID 97089842

IUPAC4-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,4-diazepane-1-carboxamide
SMILESC[C@H](NC(=O)N1CCCN(C)CC1)c1nncn1C
InChIInChI=1S/C12H22N6O/c1-10(11-15-13-9-17(11)3)14-12(19)18-6-4-5-16(2)7-8-18/h9-10H,4-8H2,1-3H3,(H,14,19)/t10-/m0/s1
InChIKeyXPNNHUBKLMIKMQ-JTQLQIEISA-N
MW266.35 g/mol
LogP0.22
Rot. Bonds2

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

4-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,4-diazepane-1-carboxamide (PubChem CID 97089842) has the molecular formula C12H22N6O and a molecular weight of 266.35 g/mol. Its IUPAC name is 4-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,4-diazepane-1-carboxamide
PubChem CID97089842
Molecular FormulaC12H22N6O
Molecular Weight266.35 g/mol
Exact Mass266.19
IUPAC Name4-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,4-diazepane-1-carboxamide
SMILESC[C@H](NC(=O)N1CCCN(C)CC1)c1nncn1C
InChIInChI=1S/C12H22N6O/c1-10(11-15-13-9-17(11)3)14-12(19)18-6-4-5-16(2)7-8-18/h9-10H,4-8H2,1-3H3,(H,14,19)/t10-/m0/s1
InChIKeyXPNNHUBKLMIKMQ-JTQLQIEISA-N
XLogP0.22
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiomorpholine-4-carboxamide
CID 94119922
4-(2-adamantyl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide
CID 126430293
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 51084695
N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 94120064
N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-pyrazin-2-ylpiperazine-1-carboxamide
CID 94119889
4-(2-amino-2-oxoethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperidine-1-carboxamide
CID 71892968
4-(4-methoxyphenyl)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide
CID 95126891
4-(4-methoxyphenyl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide
CID 95126890
4-[(2-fluorophenyl)methyl]-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide
CID 94120086
1-(azepan-1-yl)-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanone
CID 62118099
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,3-dihydroindole-1-carboxamide
CID 53498267
1-(cyclopentanecarbonyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperidine-4-carboxamide
CID 72878892

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,4-diazepane-1-carboxamide (CID 97089842) is 4-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,4-diazepane-1-carboxamide is C[C@H](NC(=O)N1CCCN(C)CC1)c1nncn1C.
What is the InChIKey of 4-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,4-diazepane-1-carboxamide?
The InChIKey is XPNNHUBKLMIKMQ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H22N6O/c1-10(11-15-13-9-17(11)3)14-12(19)18-6-4-5-16(2)7-8-18/h9-10H,4-8H2,1-3H3,(H,14,19)/t10-/m0/s1.
What are the key properties of 4-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,4-diazepane-1-carboxamide?
4-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,4-diazepane-1-carboxamide has a molecular weight of 266.35 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 97089842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).