N-[(2,5-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1-propylindole-3-carboxamide

C27H24F2N4OS — CID 170009501

IUPACN-[(2,5-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1-propylindole-3-carboxamide
SMILESCCCn1cc(C(=O)NCc2cc(F)ccc2F)c2cc(-c3ccc4nc(NC)sc4c3)ccc21
InChIInChI=1S/C27H24F2N4OS/c1-3-10-33-15-21(26(34)31-14-18-11-19(28)6-7-22(18)29)20-12-16(5-9-24(20)33)17-4-8-23-25(13-17)35-27(30-2)32-23/h4-9,11-13,15H,3,10,14H2,1-2H3,(H,30,32)(H,31,34)
InChIKeyLCTMPVQJKXTDIE-UHFFFAOYSA-N
MW490.58 g/mol
LogP6.58
Rot. Bonds7

About N-[(2,5-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1-propylindole-3-carboxamide

N-[(2,5-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1-propylindole-3-carboxamide (PubChem CID 170009501) has the molecular formula C27H24F2N4OS and a molecular weight of 490.58 g/mol. Its IUPAC name is N-[(2,5-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1-propylindole-3-carboxamide.

Molecular Properties

Compound NameN-[(2,5-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1-propylindole-3-carboxamide
PubChem CID170009501
Molecular FormulaC27H24F2N4OS
Molecular Weight490.58 g/mol
Exact Mass490.16
IUPAC NameN-[(2,5-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1-propylindole-3-carboxamide
SMILESCCCn1cc(C(=O)NCc2cc(F)ccc2F)c2cc(-c3ccc4nc(NC)sc4c3)ccc21
InChIInChI=1S/C27H24F2N4OS/c1-3-10-33-15-21(26(34)31-14-18-11-19(28)6-7-22(18)29)20-12-16(5-9-24(20)33)17-4-8-23-25(13-17)35-27(30-2)32-23/h4-9,11-13,15H,3,10,14H2,1-2H3,(H,30,32)(H,31,34)
InChIKeyLCTMPVQJKXTDIE-UHFFFAOYSA-N
XLogP6.58
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.58
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1-propylindole-3-carboxamide?
The IUPAC name of N-[(2,5-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1-propylindole-3-carboxamide (CID 170009501) is N-[(2,5-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1-propylindole-3-carboxamide.
What is the SMILES notation for N-[(2,5-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1-propylindole-3-carboxamide?
The canonical SMILES for N-[(2,5-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1-propylindole-3-carboxamide is CCCn1cc(C(=O)NCc2cc(F)ccc2F)c2cc(-c3ccc4nc(NC)sc4c3)ccc21.
What is the InChIKey of N-[(2,5-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1-propylindole-3-carboxamide?
The InChIKey is LCTMPVQJKXTDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N4OS/c1-3-10-33-15-21(26(34)31-14-18-11-19(28)6-7-22(18)29)20-12-16(5-9-24(20)33)17-4-8-23-25(13-17)35-27(30-2)32-23/h4-9,11-13,15H,3,10,14H2,1-2H3,(H,30,32)(H,31,34).
What are the key properties of N-[(2,5-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1-propylindole-3-carboxamide?
N-[(2,5-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1-propylindole-3-carboxamide has a molecular weight of 490.58 g/mol, XLogP of 6.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1-propylindole-3-carboxamide is sourced from PubChem (CID 170009501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).