N-(1-tert-butyl-1,2,4-triazol-3-yl)-6-cyclobutyl-1,4-oxazepane-4-carboxamide

C16H27N5O2 — CID 128621030

IUPACN-(1-tert-butyl-1,2,4-triazol-3-yl)-6-cyclobutyl-1,4-oxazepane-4-carboxamide
SMILESCC(C)(C)n1cnc(NC(=O)N2CCOCC(C3CCC3)C2)n1
InChIInChI=1S/C16H27N5O2/c1-16(2,3)21-11-17-14(19-21)18-15(22)20-7-8-23-10-13(9-20)12-5-4-6-12/h11-13H,4-10H2,1-3H3,(H,18,19,22)
InChIKeyFJSSNBJUEXKMRH-UHFFFAOYSA-N
MW321.43 g/mol
LogP2.31
Rot. Bonds2

About N-(1-tert-butyl-1,2,4-triazol-3-yl)-6-cyclobutyl-1,4-oxazepane-4-carboxamide

N-(1-tert-butyl-1,2,4-triazol-3-yl)-6-cyclobutyl-1,4-oxazepane-4-carboxamide (PubChem CID 128621030) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is N-(1-tert-butyl-1,2,4-triazol-3-yl)-6-cyclobutyl-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound NameN-(1-tert-butyl-1,2,4-triazol-3-yl)-6-cyclobutyl-1,4-oxazepane-4-carboxamide
PubChem CID128621030
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC NameN-(1-tert-butyl-1,2,4-triazol-3-yl)-6-cyclobutyl-1,4-oxazepane-4-carboxamide
SMILESCC(C)(C)n1cnc(NC(=O)N2CCOCC(C3CCC3)C2)n1
InChIInChI=1S/C16H27N5O2/c1-16(2,3)21-11-17-14(19-21)18-15(22)20-7-8-23-10-13(9-20)12-5-4-6-12/h11-13H,4-10H2,1-3H3,(H,18,19,22)
InChIKeyFJSSNBJUEXKMRH-UHFFFAOYSA-N
XLogP2.31
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1-tert-butyl-1,2,4-triazol-3-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122089621
6-cyclobutyl-N-(6-cyclopropylpyridazin-3-yl)-1,4-oxazepane-4-carboxamide
CID 128508404
N-(1-ethyl-1,2,4-triazol-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 155123142
3-[(6-cyclobutyl-1,4-oxazepane-4-carbonyl)amino]propanoic acid
CID 122018918
(3R,4S)-3-benzyl-N-(1-tert-butyl-1,2,4-triazol-3-yl)-4-hydroxypyrrolidine-1-carboxamide
CID 138028201
N-(2-tert-butylpyrazol-3-yl)-3-(oxan-4-yl)pyrrolidine-1-carboxamide
CID 167931777
2-[[3-[(6-cyclobutyl-1,4-oxazepane-4-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122026568
(3R)-N-(1-tert-butylpyrazol-4-yl)-3-morpholin-4-ylsulfonylpiperidine-1-carboxamide
CID 97344342
4-[[2-(6-cyclobutyl-1,4-oxazepan-4-yl)propanoylamino]methyl]benzoic acid
CID 136550801
6-hydroxy-N-methyl-1,4-oxazepane-4-carboxamide
CID 131062493
1-[(1-cyclohexyl-1,2,4-triazol-3-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122089762
N-[3-(methylamino)-1,2,4-thiadiazol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 166943291

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butyl-1,2,4-triazol-3-yl)-6-cyclobutyl-1,4-oxazepane-4-carboxamide?
The IUPAC name of N-(1-tert-butyl-1,2,4-triazol-3-yl)-6-cyclobutyl-1,4-oxazepane-4-carboxamide (CID 128621030) is N-(1-tert-butyl-1,2,4-triazol-3-yl)-6-cyclobutyl-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for N-(1-tert-butyl-1,2,4-triazol-3-yl)-6-cyclobutyl-1,4-oxazepane-4-carboxamide?
The canonical SMILES for N-(1-tert-butyl-1,2,4-triazol-3-yl)-6-cyclobutyl-1,4-oxazepane-4-carboxamide is CC(C)(C)n1cnc(NC(=O)N2CCOCC(C3CCC3)C2)n1.
What is the InChIKey of N-(1-tert-butyl-1,2,4-triazol-3-yl)-6-cyclobutyl-1,4-oxazepane-4-carboxamide?
The InChIKey is FJSSNBJUEXKMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-16(2,3)21-11-17-14(19-21)18-15(22)20-7-8-23-10-13(9-20)12-5-4-6-12/h11-13H,4-10H2,1-3H3,(H,18,19,22).
What are the key properties of N-(1-tert-butyl-1,2,4-triazol-3-yl)-6-cyclobutyl-1,4-oxazepane-4-carboxamide?
N-(1-tert-butyl-1,2,4-triazol-3-yl)-6-cyclobutyl-1,4-oxazepane-4-carboxamide has a molecular weight of 321.43 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butyl-1,2,4-triazol-3-yl)-6-cyclobutyl-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 128621030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).