tert-butyl N-[1-[4-[1-(cyanomethyl)-2,2-dioxo-7-phenylpyrido[3,2-e][1,3,4]oxathiazin-6-yl]phenyl]cyclobutyl]carbamate

C29H30N4O5S — CID 86683607

IUPACtert-butyl N-[1-[4-[1-(cyanomethyl)-2,2-dioxo-7-phenylpyrido[3,2-e][1,3,4]oxathiazin-6-yl]phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3nc4c(cc3-c3ccccc3)N(CC#N)S(=O)(=O)CO4)cc2)CCC1
InChIInChI=1S/C29H30N4O5S/c1-28(2,3)38-27(34)32-29(14-7-15-29)22-12-10-21(11-13-22)25-23(20-8-5-4-6-9-20)18-24-26(31-25)37-19-39(35,36)33(24)17-16-30/h4-6,8-13,18H,7,14-15,17,19H2,1-3H3,(H,32,34)
InChIKeyANQKQLWNDZRCBD-UHFFFAOYSA-N
MW546.65 g/mol
LogP5.33
Rot. Bonds5

About tert-butyl N-[1-[4-[1-(cyanomethyl)-2,2-dioxo-7-phenylpyrido[3,2-e][1,3,4]oxathiazin-6-yl]phenyl]cyclobutyl]carbamate

tert-butyl N-[1-[4-[1-(cyanomethyl)-2,2-dioxo-7-phenylpyrido[3,2-e][1,3,4]oxathiazin-6-yl]phenyl]cyclobutyl]carbamate (PubChem CID 86683607) has the molecular formula C29H30N4O5S and a molecular weight of 546.65 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[1-(cyanomethyl)-2,2-dioxo-7-phenylpyrido[3,2-e][1,3,4]oxathiazin-6-yl]phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[1-(cyanomethyl)-2,2-dioxo-7-phenylpyrido[3,2-e][1,3,4]oxathiazin-6-yl]phenyl]cyclobutyl]carbamate
PubChem CID86683607
Molecular FormulaC29H30N4O5S
Molecular Weight546.65 g/mol
Exact Mass546.19
IUPAC Nametert-butyl N-[1-[4-[1-(cyanomethyl)-2,2-dioxo-7-phenylpyrido[3,2-e][1,3,4]oxathiazin-6-yl]phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3nc4c(cc3-c3ccccc3)N(CC#N)S(=O)(=O)CO4)cc2)CCC1
InChIInChI=1S/C29H30N4O5S/c1-28(2,3)38-27(34)32-29(14-7-15-29)22-12-10-21(11-13-22)25-23(20-8-5-4-6-9-20)18-24-26(31-25)37-19-39(35,36)33(24)17-16-30/h4-6,8-13,18H,7,14-15,17,19H2,1-3H3,(H,32,34)
InChIKeyANQKQLWNDZRCBD-UHFFFAOYSA-N
XLogP5.33
TPSA121.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.65
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[4-[1-(cyanomethyl)-2,2-dioxo-7-phenylpyrido[3,2-e][1,3,4]oxathiazin-6-yl]phenyl]cyclobutyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[4-[1-(4-cyanobutyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamate
CID 123705666
tert-butyl N-[1-[4-(1-cyclobutyl-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamate
CID 86683592
tert-butyl N-[1-[4-[1-(cyanomethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]-3-hydroxycyclobutyl]carbamate
CID 123598205
2-[6-[4-(1-aminocyclobutyl)phenyl]-2,2-dihydroxy-7-phenylpyrido[3,2-e][1,3,4]oxathiazin-1-yl]acetonitrile
CID 87326575
tert-butyl N-[1-[4-(3-ethyl-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]-3-hydroxycyclobutyl]carbamate
CID 123568507
tert-butyl N-[1-[4-(6-ethyl-3-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate
CID 123698040
tert-butyl N-[1-[4-(4-phenyl-1,6,8,12-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,8,11,13,15,17-octaen-5-yl)phenyl]cyclobutyl]carbamate
CID 123720247
tert-butyl N-[1-[4-(3-methyl-2-oxo-7-phenyl-1H-pyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamate
CID 67255234
tert-butyl N-[1-[4-(3-methyl-7-phenylimidazo[1,2-b]pyridazin-6-yl)phenyl]cyclobutyl]carbamate
CID 86692117
tert-butyl N-[1-[4-(6-chloro-3-phenyl-1,7-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate
CID 58524156
tert-butyl N-[1-[4-(3-hydroxy-2-methyl-8-phenyl-4,5-dihydroimidazo[4,5-f]quinolin-7-yl)phenyl]cyclobutyl]carbamate
CID 123557753
tert-butyl N-[1-[4-[5-(iodoamino)-3-phenylcyclohepta[b]pyridin-2-yl]phenyl]cyclobutyl]carbamate
CID 89265260

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[1-(cyanomethyl)-2,2-dioxo-7-phenylpyrido[3,2-e][1,3,4]oxathiazin-6-yl]phenyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[1-(cyanomethyl)-2,2-dioxo-7-phenylpyrido[3,2-e][1,3,4]oxathiazin-6-yl]phenyl]cyclobutyl]carbamate (CID 86683607) is tert-butyl N-[1-[4-[1-(cyanomethyl)-2,2-dioxo-7-phenylpyrido[3,2-e][1,3,4]oxathiazin-6-yl]phenyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[1-(cyanomethyl)-2,2-dioxo-7-phenylpyrido[3,2-e][1,3,4]oxathiazin-6-yl]phenyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[1-(cyanomethyl)-2,2-dioxo-7-phenylpyrido[3,2-e][1,3,4]oxathiazin-6-yl]phenyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(-c3nc4c(cc3-c3ccccc3)N(CC#N)S(=O)(=O)CO4)cc2)CCC1.
What is the InChIKey of tert-butyl N-[1-[4-[1-(cyanomethyl)-2,2-dioxo-7-phenylpyrido[3,2-e][1,3,4]oxathiazin-6-yl]phenyl]cyclobutyl]carbamate?
The InChIKey is ANQKQLWNDZRCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5S/c1-28(2,3)38-27(34)32-29(14-7-15-29)22-12-10-21(11-13-22)25-23(20-8-5-4-6-9-20)18-24-26(31-25)37-19-39(35,36)33(24)17-16-30/h4-6,8-13,18H,7,14-15,17,19H2,1-3H3,(H,32,34).
What are the key properties of tert-butyl N-[1-[4-[1-(cyanomethyl)-2,2-dioxo-7-phenylpyrido[3,2-e][1,3,4]oxathiazin-6-yl]phenyl]cyclobutyl]carbamate?
tert-butyl N-[1-[4-[1-(cyanomethyl)-2,2-dioxo-7-phenylpyrido[3,2-e][1,3,4]oxathiazin-6-yl]phenyl]cyclobutyl]carbamate has a molecular weight of 546.65 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[1-(cyanomethyl)-2,2-dioxo-7-phenylpyrido[3,2-e][1,3,4]oxathiazin-6-yl]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 86683607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).