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

C18H16N4OS — CID 11853974

IUPACN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1H-indole-2-carboxamide
SMILESO=C(NCCNc1nsc2ccccc12)c1cc2ccccc2[nH]1
InChIInChI=1S/C18H16N4OS/c23-18(15-11-12-5-1-3-7-14(12)21-15)20-10-9-19-17-13-6-2-4-8-16(13)24-22-17/h1-8,11,21H,9-10H2,(H,19,22)(H,20,23)
InChIKeyKPADHJBQZCGLQH-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.62
Rot. Bonds5

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

N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1H-indole-2-carboxamide (PubChem CID 11853974) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1H-indole-2-carboxamide
PubChem CID11853974
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC NameN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1H-indole-2-carboxamide
SMILESO=C(NCCNc1nsc2ccccc12)c1cc2ccccc2[nH]1
InChIInChI=1S/C18H16N4OS/c23-18(15-11-12-5-1-3-7-14(12)21-15)20-10-9-19-17-13-6-2-4-8-16(13)24-22-17/h1-8,11,21H,9-10H2,(H,19,22)(H,20,23)
InChIKeyKPADHJBQZCGLQH-UHFFFAOYSA-N
XLogP3.62
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.62
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
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1H-indazole-3-carboxamide
CID 10836602
Benzo[d]isothiazole-3-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-amide
CID 3073070
N-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1,2-benzothiazole-3-carboxamide
CID 10025331
Pyridine-2-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-amide
CID 10572792
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
1,2-Benzisothiazole-3-carboxamide, N-(4-(4-(1,2-benzisothiazol-3-yl)-1-piperazinyl)butyl)-, hydrochloride, hydrate (2:2:1)
CID 3073069
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl](1H-indol-3-yl)methanone
CID 16425032
N-[4-[3-(1H-indole-2-carbonylamino)propylamino]butyl]-1H-indole-2-carboxamide
CID 145952008
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-nitro-1H-indole-2-carboxamide
CID 86342231

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1H-indole-2-carboxamide?
The IUPAC name of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1H-indole-2-carboxamide (CID 11853974) is N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1H-indole-2-carboxamide is O=C(NCCNc1nsc2ccccc12)c1cc2ccccc2[nH]1.
What is the InChIKey of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1H-indole-2-carboxamide?
The InChIKey is KPADHJBQZCGLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c23-18(15-11-12-5-1-3-7-14(12)21-15)20-10-9-19-17-13-6-2-4-8-16(13)24-22-17/h1-8,11,21H,9-10H2,(H,19,22)(H,20,23).
What are the key properties of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1H-indole-2-carboxamide?
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1H-indole-2-carboxamide has a molecular weight of 336.42 g/mol, XLogP of 3.62, 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]-1H-indole-2-carboxamide is sourced from PubChem (CID 11853974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).