5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[1-(3-fluorophenyl)ethyl]-1-methylindole-3-carboxamide

C29H25FN4O2S — CID 170007041

IUPAC5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[1-(3-fluorophenyl)ethyl]-1-methylindole-3-carboxamide
SMILESCC(NC(=O)c1cn(C)c2ccc(-c3ccc4nc(NC(=O)C5CC5)sc4c3)cc12)c1cccc(F)c1
InChIInChI=1S/C29H25FN4O2S/c1-16(18-4-3-5-21(30)12-18)31-28(36)23-15-34(2)25-11-9-19(13-22(23)25)20-8-10-24-26(14-20)37-29(32-24)33-27(35)17-6-7-17/h3-5,8-17H,6-7H2,1-2H3,(H,31,36)(H,32,33,35)
InChIKeyGWRGXYULBKCSMK-UHFFFAOYSA-N
MW512.61 g/mol
LogP6.43
Rot. Bonds6

About 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[1-(3-fluorophenyl)ethyl]-1-methylindole-3-carboxamide

5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[1-(3-fluorophenyl)ethyl]-1-methylindole-3-carboxamide (PubChem CID 170007041) has the molecular formula C29H25FN4O2S and a molecular weight of 512.61 g/mol. Its IUPAC name is 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[1-(3-fluorophenyl)ethyl]-1-methylindole-3-carboxamide.

Molecular Properties

Compound Name5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[1-(3-fluorophenyl)ethyl]-1-methylindole-3-carboxamide
PubChem CID170007041
Molecular FormulaC29H25FN4O2S
Molecular Weight512.61 g/mol
Exact Mass512.17
IUPAC Name5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[1-(3-fluorophenyl)ethyl]-1-methylindole-3-carboxamide
SMILESCC(NC(=O)c1cn(C)c2ccc(-c3ccc4nc(NC(=O)C5CC5)sc4c3)cc12)c1cccc(F)c1
InChIInChI=1S/C29H25FN4O2S/c1-16(18-4-3-5-21(30)12-18)31-28(36)23-15-34(2)25-11-9-19(13-22(23)25)20-8-10-24-26(14-20)37-29(32-24)33-27(35)17-6-7-17/h3-5,8-17H,6-7H2,1-2H3,(H,31,36)(H,32,33,35)
InChIKeyGWRGXYULBKCSMK-UHFFFAOYSA-N
XLogP6.43
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[1-(3-fluorophenyl)ethyl]-1-methylindole-3-carboxamide?
The IUPAC name of 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[1-(3-fluorophenyl)ethyl]-1-methylindole-3-carboxamide (CID 170007041) is 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[1-(3-fluorophenyl)ethyl]-1-methylindole-3-carboxamide.
What is the SMILES notation for 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[1-(3-fluorophenyl)ethyl]-1-methylindole-3-carboxamide?
The canonical SMILES for 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[1-(3-fluorophenyl)ethyl]-1-methylindole-3-carboxamide is CC(NC(=O)c1cn(C)c2ccc(-c3ccc4nc(NC(=O)C5CC5)sc4c3)cc12)c1cccc(F)c1.
What is the InChIKey of 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[1-(3-fluorophenyl)ethyl]-1-methylindole-3-carboxamide?
The InChIKey is GWRGXYULBKCSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O2S/c1-16(18-4-3-5-21(30)12-18)31-28(36)23-15-34(2)25-11-9-19(13-22(23)25)20-8-10-24-26(14-20)37-29(32-24)33-27(35)17-6-7-17/h3-5,8-17H,6-7H2,1-2H3,(H,31,36)(H,32,33,35).
What are the key properties of 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[1-(3-fluorophenyl)ethyl]-1-methylindole-3-carboxamide?
5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[1-(3-fluorophenyl)ethyl]-1-methylindole-3-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 6.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[1-(3-fluorophenyl)ethyl]-1-methylindole-3-carboxamide is sourced from PubChem (CID 170007041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).