tert-butyl N-[5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-1,2-benzoxazol-3-yl]carbamate

C16H16N8O3 — CID 169346051

IUPACtert-butyl N-[5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-1,2-benzoxazol-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1noc2ccc(NC=C(C#N)c3nn[nH]n3)cc12
InChIInChI=1S/C16H16N8O3/c1-16(2,3)26-15(25)19-14-11-6-10(4-5-12(11)27-22-14)18-8-9(7-17)13-20-23-24-21-13/h4-6,8,18H,1-3H3,(H,19,22,25)(H,20,21,23,24)
InChIKeyPBSHYAZIEOGKRQ-UHFFFAOYSA-N
MW368.36 g/mol
LogP2.66
Rot. Bonds4

About tert-butyl N-[5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-1,2-benzoxazol-3-yl]carbamate

tert-butyl N-[5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-1,2-benzoxazol-3-yl]carbamate (PubChem CID 169346051) has the molecular formula C16H16N8O3 and a molecular weight of 368.36 g/mol. Its IUPAC name is tert-butyl N-[5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-1,2-benzoxazol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-1,2-benzoxazol-3-yl]carbamate
PubChem CID169346051
Molecular FormulaC16H16N8O3
Molecular Weight368.36 g/mol
Exact Mass368.13
IUPAC Nametert-butyl N-[5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-1,2-benzoxazol-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1noc2ccc(NC=C(C#N)c3nn[nH]n3)cc12
InChIInChI=1S/C16H16N8O3/c1-16(2,3)26-15(25)19-14-11-6-10(4-5-12(11)27-22-14)18-8-9(7-17)13-20-23-24-21-13/h4-6,8,18H,1-3H3,(H,19,22,25)(H,20,21,23,24)
InChIKeyPBSHYAZIEOGKRQ-UHFFFAOYSA-N
XLogP2.66
TPSA154.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169342375
tert-butyl N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169342388
tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-methylphenyl]carbamate
CID 169344638
tert-butyl N-(5-formamido-1,2-benzoxazol-3-yl)carbamate
CID 168652006
tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate
CID 169346904
tert-butyl N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorophenyl]carbamate
CID 169342769
tert-butyl N-[5-(1,2,2-tricyanoethenylamino)-1,2-benzoxazol-3-yl]carbamate
CID 168609915
methyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169346343
tert-butyl 7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 169344861
3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342114
tert-butyl N-(5-chloro-1,2-benzoxazol-3-yl)carbamate
CID 102538020
methyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(trifluoromethyl)benzoate
CID 169343409

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-1,2-benzoxazol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-1,2-benzoxazol-3-yl]carbamate (CID 169346051) is tert-butyl N-[5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-1,2-benzoxazol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-1,2-benzoxazol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-1,2-benzoxazol-3-yl]carbamate is CC(C)(C)OC(=O)Nc1noc2ccc(NC=C(C#N)c3nn[nH]n3)cc12.
What is the InChIKey of tert-butyl N-[5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-1,2-benzoxazol-3-yl]carbamate?
The InChIKey is PBSHYAZIEOGKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N8O3/c1-16(2,3)26-15(25)19-14-11-6-10(4-5-12(11)27-22-14)18-8-9(7-17)13-20-23-24-21-13/h4-6,8,18H,1-3H3,(H,19,22,25)(H,20,21,23,24).
What are the key properties of tert-butyl N-[5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-1,2-benzoxazol-3-yl]carbamate?
tert-butyl N-[5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-1,2-benzoxazol-3-yl]carbamate has a molecular weight of 368.36 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-1,2-benzoxazol-3-yl]carbamate is sourced from PubChem (CID 169346051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).