tert-butyl N-[5-chloro-4-[(2-chloro-6-methylphenyl)methylamino]-2-fluorophenyl]sulfanyl-N-(1,3-thiazol-4-yl)carbamate

C22H22Cl2FN3O2S2 — CID 134602029

IUPACtert-butyl N-[5-chloro-4-[(2-chloro-6-methylphenyl)methylamino]-2-fluorophenyl]sulfanyl-N-(1,3-thiazol-4-yl)carbamate
SMILESCc1cccc(Cl)c1CNc1cc(F)c(SN(C(=O)OC(C)(C)C)c2cscn2)cc1Cl
InChIInChI=1S/C22H22Cl2FN3O2S2/c1-13-6-5-7-15(23)14(13)10-26-18-9-17(25)19(8-16(18)24)32-28(20-11-31-12-27-20)21(29)30-22(2,3)4/h5-9,11-12,26H,10H2,1-4H3
InChIKeyKXLLYYMWPYHWIY-UHFFFAOYSA-N
MW514.48 g/mol
LogP7.96
Rot. Bonds6

About tert-butyl N-[5-chloro-4-[(2-chloro-6-methylphenyl)methylamino]-2-fluorophenyl]sulfanyl-N-(1,3-thiazol-4-yl)carbamate

tert-butyl N-[5-chloro-4-[(2-chloro-6-methylphenyl)methylamino]-2-fluorophenyl]sulfanyl-N-(1,3-thiazol-4-yl)carbamate (PubChem CID 134602029) has the molecular formula C22H22Cl2FN3O2S2 and a molecular weight of 514.48 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-4-[(2-chloro-6-methylphenyl)methylamino]-2-fluorophenyl]sulfanyl-N-(1,3-thiazol-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-chloro-4-[(2-chloro-6-methylphenyl)methylamino]-2-fluorophenyl]sulfanyl-N-(1,3-thiazol-4-yl)carbamate
PubChem CID134602029
Molecular FormulaC22H22Cl2FN3O2S2
Molecular Weight514.48 g/mol
Exact Mass513.05
IUPAC Nametert-butyl N-[5-chloro-4-[(2-chloro-6-methylphenyl)methylamino]-2-fluorophenyl]sulfanyl-N-(1,3-thiazol-4-yl)carbamate
SMILESCc1cccc(Cl)c1CNc1cc(F)c(SN(C(=O)OC(C)(C)C)c2cscn2)cc1Cl
InChIInChI=1S/C22H22Cl2FN3O2S2/c1-13-6-5-7-15(23)14(13)10-26-18-9-17(25)19(8-16(18)24)32-28(20-11-31-12-27-20)21(29)30-22(2,3)4/h5-9,11-12,26H,10H2,1-4H3
InChIKeyKXLLYYMWPYHWIY-UHFFFAOYSA-N
XLogP7.96
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.48
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-chloro-4-[(2-chloro-6-methylphenyl)methylamino]-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 134598706
tert-butyl N-[5-chloro-4-[[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]amino]-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 134598618
tert-butyl N-[2,3-difluoro-4-[[6-fluoro-3-methyl-2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 147041581
[[5-chloro-4-[[2-[(dimethylamino)methyl]-6-fluorophenyl]methylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate
CID 134585858
tert-butyl N-[4-[[2-chloro-6-(morpholin-4-ylmethyl)phenyl]methylamino]-2,6-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 134602328
tert-butyl N-[4-[[2-[(dimethylamino)methyl]-6-fluorophenyl]methylamino]-2,3-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 155061420
tert-butyl N-[4-[[(R)-amino-(2-chloro-6-fluorophenyl)methyl]amino]-3-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 134601935
tert-butyl N-[5-chloro-2-fluoro-4-[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]anilino]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 163364654
tert-butyl N-[2,6-difluoro-4-[[2-fluoro-6-(hydroxymethyl)phenyl]methylcarbamoyloxy]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 134586127
tert-butyl N-[4-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-2,3-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 146878100
2-[5-chloro-2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]-N-methylanilino]ethyl-methylcarbamic acid
CID 135325393
[[5-chloro-2-fluoro-4-[[2-fluoro-6-[(3-methoxyazetidin-1-yl)methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate
CID 134585599

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-chloro-4-[(2-chloro-6-methylphenyl)methylamino]-2-fluorophenyl]sulfanyl-N-(1,3-thiazol-4-yl)carbamate?
The IUPAC name of tert-butyl N-[5-chloro-4-[(2-chloro-6-methylphenyl)methylamino]-2-fluorophenyl]sulfanyl-N-(1,3-thiazol-4-yl)carbamate (CID 134602029) is tert-butyl N-[5-chloro-4-[(2-chloro-6-methylphenyl)methylamino]-2-fluorophenyl]sulfanyl-N-(1,3-thiazol-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-[5-chloro-4-[(2-chloro-6-methylphenyl)methylamino]-2-fluorophenyl]sulfanyl-N-(1,3-thiazol-4-yl)carbamate?
The canonical SMILES for tert-butyl N-[5-chloro-4-[(2-chloro-6-methylphenyl)methylamino]-2-fluorophenyl]sulfanyl-N-(1,3-thiazol-4-yl)carbamate is Cc1cccc(Cl)c1CNc1cc(F)c(SN(C(=O)OC(C)(C)C)c2cscn2)cc1Cl.
What is the InChIKey of tert-butyl N-[5-chloro-4-[(2-chloro-6-methylphenyl)methylamino]-2-fluorophenyl]sulfanyl-N-(1,3-thiazol-4-yl)carbamate?
The InChIKey is KXLLYYMWPYHWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2FN3O2S2/c1-13-6-5-7-15(23)14(13)10-26-18-9-17(25)19(8-16(18)24)32-28(20-11-31-12-27-20)21(29)30-22(2,3)4/h5-9,11-12,26H,10H2,1-4H3.
What are the key properties of tert-butyl N-[5-chloro-4-[(2-chloro-6-methylphenyl)methylamino]-2-fluorophenyl]sulfanyl-N-(1,3-thiazol-4-yl)carbamate?
tert-butyl N-[5-chloro-4-[(2-chloro-6-methylphenyl)methylamino]-2-fluorophenyl]sulfanyl-N-(1,3-thiazol-4-yl)carbamate has a molecular weight of 514.48 g/mol, XLogP of 7.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-chloro-4-[(2-chloro-6-methylphenyl)methylamino]-2-fluorophenyl]sulfanyl-N-(1,3-thiazol-4-yl)carbamate is sourced from PubChem (CID 134602029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).