tert-butyl N-[4-[2-amino-4-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]sulfanylphenyl]carbamate

C21H22ClN3O3S2 — CID 66808373

IUPACtert-butyl N-[4-[2-amino-4-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]sulfanylphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Sc2ccc(OCc3cnc(Cl)s3)cc2N)cc1
InChIInChI=1S/C21H22ClN3O3S2/c1-21(2,3)28-20(26)25-13-4-7-15(8-5-13)29-18-9-6-14(10-17(18)23)27-12-16-11-24-19(22)30-16/h4-11H,12,23H2,1-3H3,(H,25,26)
InChIKeyKWSCSQHWILATPH-UHFFFAOYSA-N
MW464.01 g/mol
LogP6.46
Rot. Bonds6

About tert-butyl N-[4-[2-amino-4-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]sulfanylphenyl]carbamate

tert-butyl N-[4-[2-amino-4-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]sulfanylphenyl]carbamate (PubChem CID 66808373) has the molecular formula C21H22ClN3O3S2 and a molecular weight of 464.01 g/mol. Its IUPAC name is tert-butyl N-[4-[2-amino-4-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]sulfanylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-amino-4-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]sulfanylphenyl]carbamate
PubChem CID66808373
Molecular FormulaC21H22ClN3O3S2
Molecular Weight464.01 g/mol
Exact Mass463.08
IUPAC Nametert-butyl N-[4-[2-amino-4-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]sulfanylphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Sc2ccc(OCc3cnc(Cl)s3)cc2N)cc1
InChIInChI=1S/C21H22ClN3O3S2/c1-21(2,3)28-20(26)25-13-4-7-15(8-5-13)29-18-9-6-14(10-17(18)23)27-12-16-11-24-19(22)30-16/h4-11H,12,23H2,1-3H3,(H,25,26)
InChIKeyKWSCSQHWILATPH-UHFFFAOYSA-N
XLogP6.46
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.01
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(bromomethoxy)phenyl]carbamate
CID 142798016
tert-butyl N-[4-[[5-(nitrosomethyl)-1,3-thiazol-2-yl]oxy]phenyl]carbamate
CID 90741671
tert-butyl N-[4-(2-amino-6-chloropyrimidin-4-yl)oxyphenyl]carbamate
CID 133057700
tert-butyl N-[4-[2-nitro-4-(2-phenylethoxy)phenyl]sulfanylphenyl]carbamate
CID 69300360
methyl 2-[3-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]-2-methylpropanoate
CID 167986591
tert-butyl N-[3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-4-methylphenyl]carbamate;methane
CID 156752068
tert-butyl N-[4-[2-(2-methylpropylamino)ethoxy]phenyl]carbamate
CID 107243419
2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 168583911
methyl 2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfanylpyridine-4-carboxylate
CID 168583475
tert-butyl N-[4-(2-amino-4-pyridinyl)phenyl]carbamate
CID 140874182
tert-butyl N-[4-(4-acetylphenyl)sulfanylphenyl]carbamate
CID 134492131
tert-butyl N-(3-amino-4-methylphenyl)carbamate;hydrobromide
CID 131885239

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-amino-4-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]sulfanylphenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-amino-4-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]sulfanylphenyl]carbamate (CID 66808373) is tert-butyl N-[4-[2-amino-4-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]sulfanylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-amino-4-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]sulfanylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-amino-4-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]sulfanylphenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(Sc2ccc(OCc3cnc(Cl)s3)cc2N)cc1.
What is the InChIKey of tert-butyl N-[4-[2-amino-4-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]sulfanylphenyl]carbamate?
The InChIKey is KWSCSQHWILATPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3S2/c1-21(2,3)28-20(26)25-13-4-7-15(8-5-13)29-18-9-6-14(10-17(18)23)27-12-16-11-24-19(22)30-16/h4-11H,12,23H2,1-3H3,(H,25,26).
What are the key properties of tert-butyl N-[4-[2-amino-4-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]sulfanylphenyl]carbamate?
tert-butyl N-[4-[2-amino-4-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]sulfanylphenyl]carbamate has a molecular weight of 464.01 g/mol, XLogP of 6.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-amino-4-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]sulfanylphenyl]carbamate is sourced from PubChem (CID 66808373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).