tert-butyl N-[[4-[5-[[(6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]methyl]carbamate

C30H28N4O5S — CID 126719717

IUPACtert-butyl N-[[4-[5-[[(6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3O4)s2)cc1
InChIInChI=1S/C30H28N4O5S/c1-30(2,3)39-29(37)33-15-18-8-10-19(11-9-18)28-32-17-21(40-28)16-31-26(35)20-12-13-25-23(14-20)34-27(36)22-6-4-5-7-24(22)38-25/h4-14,17H,15-16H2,1-3H3,(H,31,35)(H,33,37)(H,34,36)
InChIKeyUPOAKYSUQDUGJT-UHFFFAOYSA-N
MW556.64 g/mol
LogP6.12
Rot. Bonds6

About tert-butyl N-[[4-[5-[[(6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]methyl]carbamate

tert-butyl N-[[4-[5-[[(6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]methyl]carbamate (PubChem CID 126719717) has the molecular formula C30H28N4O5S and a molecular weight of 556.64 g/mol. Its IUPAC name is tert-butyl N-[[4-[5-[[(6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[5-[[(6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]methyl]carbamate
PubChem CID126719717
Molecular FormulaC30H28N4O5S
Molecular Weight556.64 g/mol
Exact Mass556.18
IUPAC Nametert-butyl N-[[4-[5-[[(6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3O4)s2)cc1
InChIInChI=1S/C30H28N4O5S/c1-30(2,3)39-29(37)33-15-18-8-10-19(11-9-18)28-32-17-21(40-28)16-31-26(35)20-12-13-25-23(14-20)34-27(36)22-6-4-5-7-24(22)38-25/h4-14,17H,15-16H2,1-3H3,(H,31,35)(H,33,37)(H,34,36)
InChIKeyUPOAKYSUQDUGJT-UHFFFAOYSA-N
XLogP6.12
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.64
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[4-[5-[[(6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]methyl]carbamate with MolForge

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Related Compounds

N-[[2-(4-aminooxyphenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
CID 140907516
N-[[2-(3,5-difluoro-4-hydroxyphenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
CID 137170118
6-oxo-N-[[2-(2-oxo-1H-pyrimidin-5-yl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
CID 126719518
6-oxo-N-[[2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
CID 126719618
tert-butyl N-[[2-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]methyl]carbamate
CID 126719607
tert-butyl N-methyl-N-[2-[[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoyl]amino]ethyl]carbamate
CID 139394236
6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
CID 118373646
N-[[2-[2-(oxan-2-yloxy)ethoxy]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
CID 135323488
N-[[2-[4-(tert-butylcarbamoyl)phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 139394178
N-[[6-[(4-hydroxyphenyl)methyl]-3-pyridinyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
CID 126696861
tert-butyl N-[6-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]carbamate
CID 126719441
lithium;methyl 4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoate;4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoic acid;hydroxide
CID 159108732

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[5-[[(6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[5-[[(6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]methyl]carbamate (CID 126719717) is tert-butyl N-[[4-[5-[[(6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[5-[[(6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[5-[[(6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3O4)s2)cc1.
What is the InChIKey of tert-butyl N-[[4-[5-[[(6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]methyl]carbamate?
The InChIKey is UPOAKYSUQDUGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O5S/c1-30(2,3)39-29(37)33-15-18-8-10-19(11-9-18)28-32-17-21(40-28)16-31-26(35)20-12-13-25-23(14-20)34-27(36)22-6-4-5-7-24(22)38-25/h4-14,17H,15-16H2,1-3H3,(H,31,35)(H,33,37)(H,34,36).
What are the key properties of tert-butyl N-[[4-[5-[[(6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[5-[[(6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]methyl]carbamate has a molecular weight of 556.64 g/mol, XLogP of 6.12, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[5-[[(6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 126719717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).