N-[2-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide

C28H23F3N4O2S2 — CID 4097251

IUPACN-[2-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc2nc(NC(=O)CSc3cn(CCNC(=O)c4cccc(C(F)(F)F)c4)c4ccccc34)sc2c1
InChIInChI=1S/C28H23F3N4O2S2/c1-17-9-10-21-23(13-17)39-27(33-21)34-25(36)16-38-24-15-35(22-8-3-2-7-20(22)24)12-11-32-26(37)18-5-4-6-19(14-18)28(29,30)31/h2-10,13-15H,11-12,16H2,1H3,(H,32,37)(H,33,34,36)
InChIKeyXWDXDACOWNHGFR-UHFFFAOYSA-N
MW568.65 g/mol
LogP6.74
Rot. Bonds8

About N-[2-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide

N-[2-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 4097251) has the molecular formula C28H23F3N4O2S2 and a molecular weight of 568.65 g/mol. Its IUPAC name is N-[2-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide
PubChem CID4097251
Molecular FormulaC28H23F3N4O2S2
Molecular Weight568.65 g/mol
Exact Mass568.12
IUPAC NameN-[2-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc2nc(NC(=O)CSc3cn(CCNC(=O)c4cccc(C(F)(F)F)c4)c4ccccc34)sc2c1
InChIInChI=1S/C28H23F3N4O2S2/c1-17-9-10-21-23(13-17)39-27(33-21)34-25(36)16-38-24-15-35(22-8-3-2-7-20(22)24)12-11-32-26(37)18-5-4-6-19(14-18)28(29,30)31/h2-10,13-15H,11-12,16H2,1H3,(H,32,37)(H,33,34,36)
InChIKeyXWDXDACOWNHGFR-UHFFFAOYSA-N
XLogP6.74
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.65
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide (CID 4097251) is N-[2-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide is Cc1ccc2nc(NC(=O)CSc3cn(CCNC(=O)c4cccc(C(F)(F)F)c4)c4ccccc34)sc2c1.
What is the InChIKey of N-[2-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is XWDXDACOWNHGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4O2S2/c1-17-9-10-21-23(13-17)39-27(33-21)34-25(36)16-38-24-15-35(22-8-3-2-7-20(22)24)12-11-32-26(37)18-5-4-6-19(14-18)28(29,30)31/h2-10,13-15H,11-12,16H2,1H3,(H,32,37)(H,33,34,36).
What are the key properties of N-[2-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide?
N-[2-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 568.65 g/mol, XLogP of 6.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 4097251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).