N-(4-azidocyclohexyl)-N-methyl-2,1,3-benzoxadiazole-5-carboxamide;N-methyl-N-[4-(tetrazol-2-yl)cyclohexyl]-2,1,3-benzoxadiazole-5-carboxamide

C29H33N13O4 — CID 160510726

IUPACN-(4-azidocyclohexyl)-N-methyl-2,1,3-benzoxadiazole-5-carboxamide;N-methyl-N-[4-(tetrazol-2-yl)cyclohexyl]-2,1,3-benzoxadiazole-5-carboxamide
SMILESCN(C(=O)c1ccc2nonc2c1)C1CCC(N=[N+]=[N-])CC1.CN(C(=O)c1ccc2nonc2c1)C1CCC(n2ncnn2)CC1
InChIInChI=1S/C15H17N7O2.C14H16N6O2/c1-21(11-3-5-12(6-4-11)22-17-9-16-20-22)15(23)10-2-7-13-14(8-10)19-24-18-13;1-20(11-5-3-10(4-6-11)16-19-15)14(21)9-2-7-12-13(8-9)18-22-17-12/h2,7-9,11-12H,3-6H2,1H3;2,7-8,10-11H,3-6H2,1H3
InChIKeyQSZXIFQKHLHVCJ-UHFFFAOYSA-N
MW627.67 g/mol
LogP4.38
Rot. Bonds6

About N-(4-azidocyclohexyl)-N-methyl-2,1,3-benzoxadiazole-5-carboxamide;N-methyl-N-[4-(tetrazol-2-yl)cyclohexyl]-2,1,3-benzoxadiazole-5-carboxamide

N-(4-azidocyclohexyl)-N-methyl-2,1,3-benzoxadiazole-5-carboxamide;N-methyl-N-[4-(tetrazol-2-yl)cyclohexyl]-2,1,3-benzoxadiazole-5-carboxamide (PubChem CID 160510726) has the molecular formula C29H33N13O4 and a molecular weight of 627.67 g/mol. Its IUPAC name is N-(4-azidocyclohexyl)-N-methyl-2,1,3-benzoxadiazole-5-carboxamide;N-methyl-N-[4-(tetrazol-2-yl)cyclohexyl]-2,1,3-benzoxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-azidocyclohexyl)-N-methyl-2,1,3-benzoxadiazole-5-carboxamide;N-methyl-N-[4-(tetrazol-2-yl)cyclohexyl]-2,1,3-benzoxadiazole-5-carboxamide
PubChem CID160510726
Molecular FormulaC29H33N13O4
Molecular Weight627.67 g/mol
Exact Mass627.28
IUPAC NameN-(4-azidocyclohexyl)-N-methyl-2,1,3-benzoxadiazole-5-carboxamide;N-methyl-N-[4-(tetrazol-2-yl)cyclohexyl]-2,1,3-benzoxadiazole-5-carboxamide
SMILESCN(C(=O)c1ccc2nonc2c1)C1CCC(N=[N+]=[N-])CC1.CN(C(=O)c1ccc2nonc2c1)C1CCC(n2ncnn2)CC1
InChIInChI=1S/C15H17N7O2.C14H16N6O2/c1-21(11-3-5-12(6-4-11)22-17-9-16-20-22)15(23)10-2-7-13-14(8-10)19-24-18-13;1-20(11-5-3-10(4-6-11)16-19-15)14(21)9-2-7-12-13(8-9)18-22-17-12/h2,7-9,11-12H,3-6H2,1H3;2,7-8,10-11H,3-6H2,1H3
InChIKeyQSZXIFQKHLHVCJ-UHFFFAOYSA-N
XLogP4.38
TPSA210.82 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.67
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-azidocyclohexyl)-N-methyl-2,1,3-benzoxadiazole-5-carboxamide;N-methyl-N-[4-(tetrazol-2-yl)cyclohexyl]-2,1,3-benzoxadiazole-5-carboxamide?
The IUPAC name of N-(4-azidocyclohexyl)-N-methyl-2,1,3-benzoxadiazole-5-carboxamide;N-methyl-N-[4-(tetrazol-2-yl)cyclohexyl]-2,1,3-benzoxadiazole-5-carboxamide (CID 160510726) is N-(4-azidocyclohexyl)-N-methyl-2,1,3-benzoxadiazole-5-carboxamide;N-methyl-N-[4-(tetrazol-2-yl)cyclohexyl]-2,1,3-benzoxadiazole-5-carboxamide.
What is the SMILES notation for N-(4-azidocyclohexyl)-N-methyl-2,1,3-benzoxadiazole-5-carboxamide;N-methyl-N-[4-(tetrazol-2-yl)cyclohexyl]-2,1,3-benzoxadiazole-5-carboxamide?
The canonical SMILES for N-(4-azidocyclohexyl)-N-methyl-2,1,3-benzoxadiazole-5-carboxamide;N-methyl-N-[4-(tetrazol-2-yl)cyclohexyl]-2,1,3-benzoxadiazole-5-carboxamide is CN(C(=O)c1ccc2nonc2c1)C1CCC(N=[N+]=[N-])CC1.CN(C(=O)c1ccc2nonc2c1)C1CCC(n2ncnn2)CC1.
What is the InChIKey of N-(4-azidocyclohexyl)-N-methyl-2,1,3-benzoxadiazole-5-carboxamide;N-methyl-N-[4-(tetrazol-2-yl)cyclohexyl]-2,1,3-benzoxadiazole-5-carboxamide?
The InChIKey is QSZXIFQKHLHVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7O2.C14H16N6O2/c1-21(11-3-5-12(6-4-11)22-17-9-16-20-22)15(23)10-2-7-13-14(8-10)19-24-18-13;1-20(11-5-3-10(4-6-11)16-19-15)14(21)9-2-7-12-13(8-9)18-22-17-12/h2,7-9,11-12H,3-6H2,1H3;2,7-8,10-11H,3-6H2,1H3.
What are the key properties of N-(4-azidocyclohexyl)-N-methyl-2,1,3-benzoxadiazole-5-carboxamide;N-methyl-N-[4-(tetrazol-2-yl)cyclohexyl]-2,1,3-benzoxadiazole-5-carboxamide?
N-(4-azidocyclohexyl)-N-methyl-2,1,3-benzoxadiazole-5-carboxamide;N-methyl-N-[4-(tetrazol-2-yl)cyclohexyl]-2,1,3-benzoxadiazole-5-carboxamide has a molecular weight of 627.67 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-azidocyclohexyl)-N-methyl-2,1,3-benzoxadiazole-5-carboxamide;N-methyl-N-[4-(tetrazol-2-yl)cyclohexyl]-2,1,3-benzoxadiazole-5-carboxamide is sourced from PubChem (CID 160510726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).