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

C19H18N4OS — CID 11854233

IUPACN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-methyl-1H-indole-2-carboxamide
SMILESCc1ccc2[nH]c(C(=O)NCCNc3nsc4ccccc34)cc2c1
InChIInChI=1S/C19H18N4OS/c1-12-6-7-15-13(10-12)11-16(22-15)19(24)21-9-8-20-18-14-4-2-3-5-17(14)25-23-18/h2-7,10-11,22H,8-9H2,1H3,(H,20,23)(H,21,24)
InChIKeyAHMLSDMKCHXPRB-UHFFFAOYSA-N
MW350.45 g/mol
LogP3.93
Rot. Bonds5

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

N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-methyl-1H-indole-2-carboxamide (PubChem CID 11854233) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-methyl-1H-indole-2-carboxamide
PubChem CID11854233
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC NameN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-methyl-1H-indole-2-carboxamide
SMILESCc1ccc2[nH]c(C(=O)NCCNc3nsc4ccccc34)cc2c1
InChIInChI=1S/C19H18N4OS/c1-12-6-7-15-13(10-12)11-16(22-15)19(24)21-9-8-20-18-14-4-2-3-5-17(14)25-23-18/h2-7,10-11,22H,8-9H2,1H3,(H,20,23)(H,21,24)
InChIKeyAHMLSDMKCHXPRB-UHFFFAOYSA-N
XLogP3.93
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-methyl-1H-indole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-methyl-1H-indole-2-carboxamide?
The IUPAC name of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-methyl-1H-indole-2-carboxamide (CID 11854233) is N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-methyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-methyl-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-methyl-1H-indole-2-carboxamide is Cc1ccc2[nH]c(C(=O)NCCNc3nsc4ccccc34)cc2c1.
What is the InChIKey of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-methyl-1H-indole-2-carboxamide?
The InChIKey is AHMLSDMKCHXPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS/c1-12-6-7-15-13(10-12)11-16(22-15)19(24)21-9-8-20-18-14-4-2-3-5-17(14)25-23-18/h2-7,10-11,22H,8-9H2,1H3,(H,20,23)(H,21,24).
What are the key properties of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-methyl-1H-indole-2-carboxamide?
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-methyl-1H-indole-2-carboxamide has a molecular weight of 350.45 g/mol, XLogP of 3.93, 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-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 11854233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).