cis-(1S,2S)-N-[6-(1-acetyl-5-methyl-2,3-dihydroindol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(5-methyl-2,3-dihydro-1H-indol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide

C42H38F2N6O3S2 — CID 162112546

IUPACcis-(1S,2S)-N-[6-(1-acetyl-5-methyl-2,3-dihydroindol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(5-methyl-2,3-dihydro-1H-indol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
SMILESCC(=O)N1CCc2c1ccc(C)c2-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.Cc1ccc2c(c1-c1ccc3nc(NC(=O)[C@@H]4C[C@@H]4F)sc3c1)CCN2
InChIInChI=1S/C22H20FN3O2S.C20H18FN3OS/c1-11-3-6-18-14(7-8-26(18)12(2)27)20(11)13-4-5-17-19(9-13)29-22(24-17)25-21(28)15-10-16(15)23;1-10-2-4-15-12(6-7-22-15)18(10)11-3-5-16-17(8-11)26-20(23-16)24-19(25)13-9-14(13)21/h3-6,9,15-16H,7-8,10H2,1-2H3,(H,24,25,28);2-5,8,13-14,22H,6-7,9H2,1H3,(H,23,24,25)/t15-,16+;13-,14+/m11/s1
InChIKeyZGIMHYIYINAOJB-UBLCZPGJSA-N
MW776.94 g/mol
LogP9.01
Rot. Bonds6

About cis-(1S,2S)-N-[6-(1-acetyl-5-methyl-2,3-dihydroindol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(5-methyl-2,3-dihydro-1H-indol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide

cis-(1S,2S)-N-[6-(1-acetyl-5-methyl-2,3-dihydroindol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(5-methyl-2,3-dihydro-1H-indol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 162112546) has the molecular formula C42H38F2N6O3S2 and a molecular weight of 776.94 g/mol. Its IUPAC name is cis-(1S,2S)-N-[6-(1-acetyl-5-methyl-2,3-dihydroindol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(5-methyl-2,3-dihydro-1H-indol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[6-(1-acetyl-5-methyl-2,3-dihydroindol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(5-methyl-2,3-dihydro-1H-indol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
PubChem CID162112546
Molecular FormulaC42H38F2N6O3S2
Molecular Weight776.94 g/mol
Exact Mass776.24
IUPAC Namecis-(1S,2S)-N-[6-(1-acetyl-5-methyl-2,3-dihydroindol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(5-methyl-2,3-dihydro-1H-indol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
SMILESCC(=O)N1CCc2c1ccc(C)c2-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.Cc1ccc2c(c1-c1ccc3nc(NC(=O)[C@@H]4C[C@@H]4F)sc3c1)CCN2
InChIInChI=1S/C22H20FN3O2S.C20H18FN3OS/c1-11-3-6-18-14(7-8-26(18)12(2)27)20(11)13-4-5-17-19(9-13)29-22(24-17)25-21(28)15-10-16(15)23;1-10-2-4-15-12(6-7-22-15)18(10)11-3-5-16-17(8-11)26-20(23-16)24-19(25)13-9-14(13)21/h3-6,9,15-16H,7-8,10H2,1-2H3,(H,24,25,28);2-5,8,13-14,22H,6-7,9H2,1H3,(H,23,24,25)/t15-,16+;13-,14+/m11/s1
InChIKeyZGIMHYIYINAOJB-UBLCZPGJSA-N
XLogP9.01
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.94
LogP ≤ 59.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze cis-(1S,2S)-N-[6-(1-acetyl-5-methyl-2,3-dihydroindol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(5-methyl-2,3-dihydro-1H-indol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[6-(1-acetyl-5-methyl-2,3-dihydroindol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(5-methyl-2,3-dihydro-1H-indol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[6-(1-acetyl-5-methyl-2,3-dihydroindol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(5-methyl-2,3-dihydro-1H-indol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (CID 162112546) is cis-(1S,2S)-N-[6-(1-acetyl-5-methyl-2,3-dihydroindol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(5-methyl-2,3-dihydro-1H-indol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[6-(1-acetyl-5-methyl-2,3-dihydroindol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(5-methyl-2,3-dihydro-1H-indol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[6-(1-acetyl-5-methyl-2,3-dihydroindol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(5-methyl-2,3-dihydro-1H-indol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is CC(=O)N1CCc2c1ccc(C)c2-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.Cc1ccc2c(c1-c1ccc3nc(NC(=O)[C@@H]4C[C@@H]4F)sc3c1)CCN2.
What is the InChIKey of cis-(1S,2S)-N-[6-(1-acetyl-5-methyl-2,3-dihydroindol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(5-methyl-2,3-dihydro-1H-indol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The InChIKey is ZGIMHYIYINAOJB-UBLCZPGJSA-N. The full InChI is InChI=1S/C22H20FN3O2S.C20H18FN3OS/c1-11-3-6-18-14(7-8-26(18)12(2)27)20(11)13-4-5-17-19(9-13)29-22(24-17)25-21(28)15-10-16(15)23;1-10-2-4-15-12(6-7-22-15)18(10)11-3-5-16-17(8-11)26-20(23-16)24-19(25)13-9-14(13)21/h3-6,9,15-16H,7-8,10H2,1-2H3,(H,24,25,28);2-5,8,13-14,22H,6-7,9H2,1H3,(H,23,24,25)/t15-,16+;13-,14+/m11/s1.
What are the key properties of cis-(1S,2S)-N-[6-(1-acetyl-5-methyl-2,3-dihydroindol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(5-methyl-2,3-dihydro-1H-indol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
cis-(1S,2S)-N-[6-(1-acetyl-5-methyl-2,3-dihydroindol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(5-methyl-2,3-dihydro-1H-indol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 776.94 g/mol, XLogP of 9.01, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[6-(1-acetyl-5-methyl-2,3-dihydroindol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(5-methyl-2,3-dihydro-1H-indol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 162112546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).