N-[(3,4-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide

C24H18F2N4OS — CID 170009247

IUPACN-[(3,4-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide
SMILESCNc1nc2ccc(-c3ccc4[nH]cc(C(=O)NCc5ccc(F)c(F)c5)c4c3)cc2s1
InChIInChI=1S/C24H18F2N4OS/c1-27-24-30-21-7-4-15(10-22(21)32-24)14-3-6-20-16(9-14)17(12-28-20)23(31)29-11-13-2-5-18(25)19(26)8-13/h2-10,12,28H,11H2,1H3,(H,27,30)(H,29,31)
InChIKeyILVVBTSCWNNQND-UHFFFAOYSA-N
MW448.50 g/mol
LogP5.69
Rot. Bonds5

About N-[(3,4-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide

N-[(3,4-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide (PubChem CID 170009247) has the molecular formula C24H18F2N4OS and a molecular weight of 448.50 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide
PubChem CID170009247
Molecular FormulaC24H18F2N4OS
Molecular Weight448.50 g/mol
Exact Mass448.12
IUPAC NameN-[(3,4-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide
SMILESCNc1nc2ccc(-c3ccc4[nH]cc(C(=O)NCc5ccc(F)c(F)c5)c4c3)cc2s1
InChIInChI=1S/C24H18F2N4OS/c1-27-24-30-21-7-4-15(10-22(21)32-24)14-3-6-20-16(9-14)17(12-28-20)23(31)29-11-13-2-5-18(25)19(26)8-13/h2-10,12,28H,11H2,1H3,(H,27,30)(H,29,31)
InChIKeyILVVBTSCWNNQND-UHFFFAOYSA-N
XLogP5.69
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.50
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide (CID 170009247) is N-[(3,4-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide is CNc1nc2ccc(-c3ccc4[nH]cc(C(=O)NCc5ccc(F)c(F)c5)c4c3)cc2s1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide?
The InChIKey is ILVVBTSCWNNQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N4OS/c1-27-24-30-21-7-4-15(10-22(21)32-24)14-3-6-20-16(9-14)17(12-28-20)23(31)29-11-13-2-5-18(25)19(26)8-13/h2-10,12,28H,11H2,1H3,(H,27,30)(H,29,31).
What are the key properties of N-[(3,4-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide?
N-[(3,4-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide has a molecular weight of 448.50 g/mol, XLogP of 5.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide is sourced from PubChem (CID 170009247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).