tert-butyl N-[3,5-dimethyl-4-[3-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1,3-benzothiazol-2-yl]methylamino]-1,2,4-triazin-5-yl]phenyl]carbamate

C31H39N7O5S — CID 71584039

IUPACtert-butyl N-[3,5-dimethyl-4-[3-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1,3-benzothiazol-2-yl]methylamino]-1,2,4-triazin-5-yl]phenyl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)cc(C)c1-c1cnnc(NCc2nc3cc(OCCNC(=O)OC(C)(C)C)ccc3s2)n1
InChIInChI=1S/C31H39N7O5S/c1-18-13-20(35-29(40)43-31(6,7)8)14-19(2)26(18)23-16-34-38-27(37-23)33-17-25-36-22-15-21(9-10-24(22)44-25)41-12-11-32-28(39)42-30(3,4)5/h9-10,13-16H,11-12,17H2,1-8H3,(H,32,39)(H,35,40)(H,33,37,38)
InChIKeyQXFVXUAOPCFHFX-UHFFFAOYSA-N
MW621.76 g/mol
LogP6.63
Rot. Bonds9

About tert-butyl N-[3,5-dimethyl-4-[3-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1,3-benzothiazol-2-yl]methylamino]-1,2,4-triazin-5-yl]phenyl]carbamate

tert-butyl N-[3,5-dimethyl-4-[3-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1,3-benzothiazol-2-yl]methylamino]-1,2,4-triazin-5-yl]phenyl]carbamate (PubChem CID 71584039) has the molecular formula C31H39N7O5S and a molecular weight of 621.76 g/mol. Its IUPAC name is tert-butyl N-[3,5-dimethyl-4-[3-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1,3-benzothiazol-2-yl]methylamino]-1,2,4-triazin-5-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3,5-dimethyl-4-[3-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1,3-benzothiazol-2-yl]methylamino]-1,2,4-triazin-5-yl]phenyl]carbamate
PubChem CID71584039
Molecular FormulaC31H39N7O5S
Molecular Weight621.76 g/mol
Exact Mass621.27
IUPAC Nametert-butyl N-[3,5-dimethyl-4-[3-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1,3-benzothiazol-2-yl]methylamino]-1,2,4-triazin-5-yl]phenyl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)cc(C)c1-c1cnnc(NCc2nc3cc(OCCNC(=O)OC(C)(C)C)ccc3s2)n1
InChIInChI=1S/C31H39N7O5S/c1-18-13-20(35-29(40)43-31(6,7)8)14-19(2)26(18)23-16-34-38-27(37-23)33-17-25-36-22-15-21(9-10-24(22)44-25)41-12-11-32-28(39)42-30(3,4)5/h9-10,13-16H,11-12,17H2,1-8H3,(H,32,39)(H,35,40)(H,33,37,38)
InChIKeyQXFVXUAOPCFHFX-UHFFFAOYSA-N
XLogP6.63
TPSA149.48 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500621.76
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3,5-dimethyl-4-[3-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1,3-benzothiazol-2-yl]methylamino]-1,2,4-triazin-5-yl]phenyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]carbamate
CID 135336645
N-[2-[bis(2-aminoethyl)amino]ethyl]-2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetamide
CID 71583701
tert-butyl N-[2-(2-bromoquinazolin-6-yl)oxyethyl]carbamate
CID 86669526
tert-butyl N-[2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]ethyl]carbamate
CID 134180800
tert-butyl N-[2-(2-chloroquinolin-6-yl)oxyethyl]carbamate
CID 156619972
4-[3-[(5-amino-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3-methylphenol
CID 136592012
tert-butyl N-[2-[(2-bromo-4-fluoro-1,3-benzothiazol-6-yl)oxy]ethyl]carbamate
CID 134180779
tert-butyl N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]carbamate
CID 58797688
tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794
tert-butyl N-[2-[6,7-bis(hydroxymethyl)naphthalen-2-yl]oxyethyl]carbamate
CID 122667217
tert-butyl N-[2-[4-[(2-methyl-1H-imidazol-5-yl)methylamino]phenoxy]ethyl]carbamate
CID 113415120
tert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate
CID 113100474

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3,5-dimethyl-4-[3-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1,3-benzothiazol-2-yl]methylamino]-1,2,4-triazin-5-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3,5-dimethyl-4-[3-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1,3-benzothiazol-2-yl]methylamino]-1,2,4-triazin-5-yl]phenyl]carbamate (CID 71584039) is tert-butyl N-[3,5-dimethyl-4-[3-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1,3-benzothiazol-2-yl]methylamino]-1,2,4-triazin-5-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3,5-dimethyl-4-[3-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1,3-benzothiazol-2-yl]methylamino]-1,2,4-triazin-5-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3,5-dimethyl-4-[3-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1,3-benzothiazol-2-yl]methylamino]-1,2,4-triazin-5-yl]phenyl]carbamate is Cc1cc(NC(=O)OC(C)(C)C)cc(C)c1-c1cnnc(NCc2nc3cc(OCCNC(=O)OC(C)(C)C)ccc3s2)n1.
What is the InChIKey of tert-butyl N-[3,5-dimethyl-4-[3-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1,3-benzothiazol-2-yl]methylamino]-1,2,4-triazin-5-yl]phenyl]carbamate?
The InChIKey is QXFVXUAOPCFHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O5S/c1-18-13-20(35-29(40)43-31(6,7)8)14-19(2)26(18)23-16-34-38-27(37-23)33-17-25-36-22-15-21(9-10-24(22)44-25)41-12-11-32-28(39)42-30(3,4)5/h9-10,13-16H,11-12,17H2,1-8H3,(H,32,39)(H,35,40)(H,33,37,38).
What are the key properties of tert-butyl N-[3,5-dimethyl-4-[3-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1,3-benzothiazol-2-yl]methylamino]-1,2,4-triazin-5-yl]phenyl]carbamate?
tert-butyl N-[3,5-dimethyl-4-[3-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1,3-benzothiazol-2-yl]methylamino]-1,2,4-triazin-5-yl]phenyl]carbamate has a molecular weight of 621.76 g/mol, XLogP of 6.63, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3,5-dimethyl-4-[3-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1,3-benzothiazol-2-yl]methylamino]-1,2,4-triazin-5-yl]phenyl]carbamate is sourced from PubChem (CID 71584039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).