methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-(3,3,3-trifluoropropylsulfonyl)ethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-N-methylcarbamate

C26H26F4N4O6S2 — CID 122681605

IUPACmethyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-(3,3,3-trifluoropropylsulfonyl)ethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1ccc(-c2cc3sc(C(C(=O)NCC(=O)NC4CC4)S(=O)(=O)CCC(F)(F)F)nc3cc2F)cc1
InChIInChI=1S/C26H26F4N4O6S2/c1-34(25(37)40-2)16-7-3-14(4-8-16)17-11-20-19(12-18(17)27)33-24(41-20)22(42(38,39)10-9-26(28,29)30)23(36)31-13-21(35)32-15-5-6-15/h3-4,7-8,11-12,15,22H,5-6,9-10,13H2,1-2H3,(H,31,36)(H,32,35)
InChIKeyQJAUBITXMPSKKP-UHFFFAOYSA-N
MW630.64 g/mol
LogP4.11
Rot. Bonds10

About methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-(3,3,3-trifluoropropylsulfonyl)ethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-N-methylcarbamate

methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-(3,3,3-trifluoropropylsulfonyl)ethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-N-methylcarbamate (PubChem CID 122681605) has the molecular formula C26H26F4N4O6S2 and a molecular weight of 630.64 g/mol. Its IUPAC name is methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-(3,3,3-trifluoropropylsulfonyl)ethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-(3,3,3-trifluoropropylsulfonyl)ethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-N-methylcarbamate
PubChem CID122681605
Molecular FormulaC26H26F4N4O6S2
Molecular Weight630.64 g/mol
Exact Mass630.12
IUPAC Namemethyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-(3,3,3-trifluoropropylsulfonyl)ethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1ccc(-c2cc3sc(C(C(=O)NCC(=O)NC4CC4)S(=O)(=O)CCC(F)(F)F)nc3cc2F)cc1
InChIInChI=1S/C26H26F4N4O6S2/c1-34(25(37)40-2)16-7-3-14(4-8-16)17-11-20-19(12-18(17)27)33-24(41-20)22(42(38,39)10-9-26(28,29)30)23(36)31-13-21(35)32-15-5-6-15/h3-4,7-8,11-12,15,22H,5-6,9-10,13H2,1-2H3,(H,31,36)(H,32,35)
InChIKeyQJAUBITXMPSKKP-UHFFFAOYSA-N
XLogP4.11
TPSA134.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.64
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-(3,3,3-trifluoropropylsulfonyl)ethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-N-methylcarbamate with MolForge

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Related Compounds

2-[6-[4-[amino(methanimidoyl)amino]phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide
CID 144885608
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-[(2-hydroxyacetyl)-methylamino]phenyl]-1,3-benzothiazol-2-yl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide
CID 138374758
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-methylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
CID 122681961
(3-cyanophenyl)methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-(3,3,3-trifluoropropylsulfonyl)ethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate
CID 137394657
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(2-cyclopropylpyrimidin-5-yl)-5-fluoro-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
CID 137375017
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(5-oxo-1,2,4-oxadiazolidin-3-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
CID 138374701
2-[6-[4-[benzyl-(N'-cyanocarbamimidoyl)amino]phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)acetamide
CID 118226916
2-[6-[4-(5-amino-4-isocyanopyrazol-1-yl)phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)acetamide
CID 138374771
N-[2-(cyclopropylamino)-2-oxoethyl]-2-(6-fluoro-5-phenyl-1,3-benzothiazol-2-yl)-2-methylsulfonylacetamide
CID 137374958
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(4-isocyanophenyl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide
CID 138374697
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(4-fluorophenyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
CID 137374952
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[3-fluoro-4-(N-hydrazinylidenecarbamimidoyl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
CID 144885747

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-(3,3,3-trifluoropropylsulfonyl)ethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-N-methylcarbamate?
The IUPAC name of methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-(3,3,3-trifluoropropylsulfonyl)ethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-N-methylcarbamate (CID 122681605) is methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-(3,3,3-trifluoropropylsulfonyl)ethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-(3,3,3-trifluoropropylsulfonyl)ethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-N-methylcarbamate?
The canonical SMILES for methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-(3,3,3-trifluoropropylsulfonyl)ethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-N-methylcarbamate is COC(=O)N(C)c1ccc(-c2cc3sc(C(C(=O)NCC(=O)NC4CC4)S(=O)(=O)CCC(F)(F)F)nc3cc2F)cc1.
What is the InChIKey of methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-(3,3,3-trifluoropropylsulfonyl)ethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-N-methylcarbamate?
The InChIKey is QJAUBITXMPSKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N4O6S2/c1-34(25(37)40-2)16-7-3-14(4-8-16)17-11-20-19(12-18(17)27)33-24(41-20)22(42(38,39)10-9-26(28,29)30)23(36)31-13-21(35)32-15-5-6-15/h3-4,7-8,11-12,15,22H,5-6,9-10,13H2,1-2H3,(H,31,36)(H,32,35).
What are the key properties of methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-(3,3,3-trifluoropropylsulfonyl)ethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-N-methylcarbamate?
methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-(3,3,3-trifluoropropylsulfonyl)ethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-N-methylcarbamate has a molecular weight of 630.64 g/mol, XLogP of 4.11, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-(3,3,3-trifluoropropylsulfonyl)ethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-N-methylcarbamate is sourced from PubChem (CID 122681605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).