2-(ethylcarbamoylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide

C30H26F3N7O3S — CID 25153946

IUPAC2-(ethylcarbamoylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
SMILESCCNC(=O)Nc1nc2ccc(C(=O)Nc3cc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)cc2s1
InChIInChI=1S/C30H26F3N7O3S/c1-4-34-28(43)39-29-38-23-8-6-18(11-25(23)44-29)26(41)37-24-13-21(7-5-16(24)2)36-27(42)19-9-20(30(31,32)33)12-22(10-19)40-14-17(3)35-15-40/h5-15H,4H2,1-3H3,(H,36,42)(H,37,41)(H2,34,38,39,43)
InChIKeyFTLNCSTYWZOJFR-UHFFFAOYSA-N
MW621.65 g/mol
LogP6.76
Rot. Bonds7

About 2-(ethylcarbamoylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide

2-(ethylcarbamoylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 25153946) has the molecular formula C30H26F3N7O3S and a molecular weight of 621.65 g/mol. Its IUPAC name is 2-(ethylcarbamoylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(ethylcarbamoylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
PubChem CID25153946
Molecular FormulaC30H26F3N7O3S
Molecular Weight621.65 g/mol
Exact Mass621.18
IUPAC Name2-(ethylcarbamoylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
SMILESCCNC(=O)Nc1nc2ccc(C(=O)Nc3cc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)cc2s1
InChIInChI=1S/C30H26F3N7O3S/c1-4-34-28(43)39-29-38-23-8-6-18(11-25(23)44-29)26(41)37-24-13-21(7-5-16(24)2)36-27(42)19-9-20(30(31,32)33)12-22(10-19)40-14-17(3)35-15-40/h5-15H,4H2,1-3H3,(H,36,42)(H,37,41)(H2,34,38,39,43)
InChIKeyFTLNCSTYWZOJFR-UHFFFAOYSA-N
XLogP6.76
TPSA130.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.65
LogP ≤ 56.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylcarbamoylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-(ethylcarbamoylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide (CID 25153946) is 2-(ethylcarbamoylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(ethylcarbamoylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-(ethylcarbamoylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide is CCNC(=O)Nc1nc2ccc(C(=O)Nc3cc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)cc2s1.
What is the InChIKey of 2-(ethylcarbamoylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is FTLNCSTYWZOJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N7O3S/c1-4-34-28(43)39-29-38-23-8-6-18(11-25(23)44-29)26(41)37-24-13-21(7-5-16(24)2)36-27(42)19-9-20(30(31,32)33)12-22(10-19)40-14-17(3)35-15-40/h5-15H,4H2,1-3H3,(H,36,42)(H,37,41)(H2,34,38,39,43).
What are the key properties of 2-(ethylcarbamoylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide?
2-(ethylcarbamoylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 621.65 g/mol, XLogP of 6.76, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylcarbamoylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 25153946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).