N-[1-(3-fluorophenyl)ethyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide

C25H21FN4OS — CID 170009466

IUPACN-[1-(3-fluorophenyl)ethyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide
SMILESCNc1nc2ccc(-c3ccc4[nH]cc(C(=O)NC(C)c5cccc(F)c5)c4c3)cc2s1
InChIInChI=1S/C25H21FN4OS/c1-14(15-4-3-5-18(26)10-15)29-24(31)20-13-28-21-8-6-16(11-19(20)21)17-7-9-22-23(12-17)32-25(27-2)30-22/h3-14,28H,1-2H3,(H,27,30)(H,29,31)
InChIKeyAOBCNMDCJBXEFB-UHFFFAOYSA-N
MW444.54 g/mol
LogP6.12
Rot. Bonds5

About N-[1-(3-fluorophenyl)ethyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide

N-[1-(3-fluorophenyl)ethyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide (PubChem CID 170009466) has the molecular formula C25H21FN4OS and a molecular weight of 444.54 g/mol. Its IUPAC name is N-[1-(3-fluorophenyl)ethyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(3-fluorophenyl)ethyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide
PubChem CID170009466
Molecular FormulaC25H21FN4OS
Molecular Weight444.54 g/mol
Exact Mass444.14
IUPAC NameN-[1-(3-fluorophenyl)ethyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide
SMILESCNc1nc2ccc(-c3ccc4[nH]cc(C(=O)NC(C)c5cccc(F)c5)c4c3)cc2s1
InChIInChI=1S/C25H21FN4OS/c1-14(15-4-3-5-18(26)10-15)29-24(31)20-13-28-21-8-6-16(11-19(20)21)17-7-9-22-23(12-17)32-25(27-2)30-22/h3-14,28H,1-2H3,(H,27,30)(H,29,31)
InChIKeyAOBCNMDCJBXEFB-UHFFFAOYSA-N
XLogP6.12
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluorophenyl)ethyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide?
The IUPAC name of N-[1-(3-fluorophenyl)ethyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide (CID 170009466) is N-[1-(3-fluorophenyl)ethyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide.
What is the SMILES notation for N-[1-(3-fluorophenyl)ethyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide?
The canonical SMILES for N-[1-(3-fluorophenyl)ethyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide is CNc1nc2ccc(-c3ccc4[nH]cc(C(=O)NC(C)c5cccc(F)c5)c4c3)cc2s1.
What is the InChIKey of N-[1-(3-fluorophenyl)ethyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide?
The InChIKey is AOBCNMDCJBXEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4OS/c1-14(15-4-3-5-18(26)10-15)29-24(31)20-13-28-21-8-6-16(11-19(20)21)17-7-9-22-23(12-17)32-25(27-2)30-22/h3-14,28H,1-2H3,(H,27,30)(H,29,31).
What are the key properties of N-[1-(3-fluorophenyl)ethyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide?
N-[1-(3-fluorophenyl)ethyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 6.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluorophenyl)ethyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide is sourced from PubChem (CID 170009466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).