N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-fluoro-1H-indole-2-carboxamide

C18H15FN4OS — CID 11853716

IUPACN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-fluoro-1H-indole-2-carboxamide
SMILESO=C(NCCNc1nsc2ccccc12)c1cc2cc(F)ccc2[nH]1
InChIInChI=1S/C18H15FN4OS/c19-12-5-6-14-11(9-12)10-15(22-14)18(24)21-8-7-20-17-13-3-1-2-4-16(13)25-23-17/h1-6,9-10,22H,7-8H2,(H,20,23)(H,21,24)
InChIKeyZHEDZPRSBLSRCY-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.76
Rot. Bonds5

About N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-fluoro-1H-indole-2-carboxamide

N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-fluoro-1H-indole-2-carboxamide (PubChem CID 11853716) has the molecular formula C18H15FN4OS and a molecular weight of 354.41 g/mol. Its IUPAC name is N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-fluoro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-fluoro-1H-indole-2-carboxamide
PubChem CID11853716
Molecular FormulaC18H15FN4OS
Molecular Weight354.41 g/mol
Exact Mass354.10
IUPAC NameN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-fluoro-1H-indole-2-carboxamide
SMILESO=C(NCCNc1nsc2ccccc12)c1cc2cc(F)ccc2[nH]1
InChIInChI=1S/C18H15FN4OS/c19-12-5-6-14-11(9-12)10-15(22-14)18(24)21-8-7-20-17-13-3-1-2-4-16(13)25-23-17/h1-6,9-10,22H,7-8H2,(H,20,23)(H,21,24)
InChIKeyZHEDZPRSBLSRCY-UHFFFAOYSA-N
XLogP3.76
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1H-pyrrole-2-carboxamide
CID 86342193
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide
CID 86342194
2,3-dihydroindol-1-yl-(5-fluoro-1H-indol-2-yl)methanone
CID 4910250
1H-Indole-7-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-amide
CID 11797049
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1H-indole-3-carboxamide
CID 10717656
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl](1H-indol-3-yl)methanone
CID 16425032
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-nitro-1H-indole-2-carboxamide
CID 86342231
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-methyl-1H-pyrrole-2-carboxamide
CID 86342264
8-Fluoro-10-[2-[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2-(2-hydroxyethyl)-3,4-dihydropyrazino[1,2-a]indol-1-one
CID 44214625
8-Fluoro-10-[2-[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2-(2-oxo-2-piperazin-1-ylethyl)-3,4-dihydropyrazino[1,2-a]indol-1-one
CID 44214626
2-[3-[8-Fluoro-10-[2-[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]propyl]guanidine
CID 44214628
N,N'-(disulfanediylbis(propane-3,1-diyl))bis(5-fluoro-1H-indole-2-carboxamide)
CID 170459475

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-fluoro-1H-indole-2-carboxamide?
The IUPAC name of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-fluoro-1H-indole-2-carboxamide (CID 11853716) is N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-fluoro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-fluoro-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-fluoro-1H-indole-2-carboxamide is O=C(NCCNc1nsc2ccccc12)c1cc2cc(F)ccc2[nH]1.
What is the InChIKey of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-fluoro-1H-indole-2-carboxamide?
The InChIKey is ZHEDZPRSBLSRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4OS/c19-12-5-6-14-11(9-12)10-15(22-14)18(24)21-8-7-20-17-13-3-1-2-4-16(13)25-23-17/h1-6,9-10,22H,7-8H2,(H,20,23)(H,21,24).
What are the key properties of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-fluoro-1H-indole-2-carboxamide?
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-fluoro-1H-indole-2-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 3.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-fluoro-1H-indole-2-carboxamide is sourced from PubChem (CID 11853716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).