1-(2-aminoethyl)piperidine-4-carbaldehyde;6-N-[2-(dimethylamino)ethyl]-4-fluoro-2-N-methyl-6-N-thiophen-2-ylsulfanyl-1,3-benzothiazole-2,6-diamine

C24H35FN6OS3 — CID 166556051

IUPAC1-(2-aminoethyl)piperidine-4-carbaldehyde;6-N-[2-(dimethylamino)ethyl]-4-fluoro-2-N-methyl-6-N-thiophen-2-ylsulfanyl-1,3-benzothiazole-2,6-diamine
SMILESCNc1nc2c(F)cc(N(CCN(C)C)Sc3cccs3)cc2s1.NCCN1CCC(C=O)CC1
InChIInChI=1S/C16H19FN4S3.C8H16N2O/c1-18-16-19-15-12(17)9-11(10-13(15)23-16)21(7-6-20(2)3)24-14-5-4-8-22-14;9-3-6-10-4-1-8(7-11)2-5-10/h4-5,8-10H,6-7H2,1-3H3,(H,18,19);7-8H,1-6,9H2
InChIKeyRRBCOPXWCBGSKO-UHFFFAOYSA-N
MW538.78 g/mol
LogP4.47
Rot. Bonds10

About 1-(2-aminoethyl)piperidine-4-carbaldehyde;6-N-[2-(dimethylamino)ethyl]-4-fluoro-2-N-methyl-6-N-thiophen-2-ylsulfanyl-1,3-benzothiazole-2,6-diamine

1-(2-aminoethyl)piperidine-4-carbaldehyde;6-N-[2-(dimethylamino)ethyl]-4-fluoro-2-N-methyl-6-N-thiophen-2-ylsulfanyl-1,3-benzothiazole-2,6-diamine (PubChem CID 166556051) has the molecular formula C24H35FN6OS3 and a molecular weight of 538.78 g/mol. Its IUPAC name is 1-(2-aminoethyl)piperidine-4-carbaldehyde;6-N-[2-(dimethylamino)ethyl]-4-fluoro-2-N-methyl-6-N-thiophen-2-ylsulfanyl-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name1-(2-aminoethyl)piperidine-4-carbaldehyde;6-N-[2-(dimethylamino)ethyl]-4-fluoro-2-N-methyl-6-N-thiophen-2-ylsulfanyl-1,3-benzothiazole-2,6-diamine
PubChem CID166556051
Molecular FormulaC24H35FN6OS3
Molecular Weight538.78 g/mol
Exact Mass538.20
IUPAC Name1-(2-aminoethyl)piperidine-4-carbaldehyde;6-N-[2-(dimethylamino)ethyl]-4-fluoro-2-N-methyl-6-N-thiophen-2-ylsulfanyl-1,3-benzothiazole-2,6-diamine
SMILESCNc1nc2c(F)cc(N(CCN(C)C)Sc3cccs3)cc2s1.NCCN1CCC(C=O)CC1
InChIInChI=1S/C16H19FN4S3.C8H16N2O/c1-18-16-19-15-12(17)9-11(10-13(15)23-16)21(7-6-20(2)3)24-14-5-4-8-22-14;9-3-6-10-4-1-8(7-11)2-5-10/h4-5,8-10H,6-7H2,1-3H3,(H,18,19);7-8H,1-6,9H2
InChIKeyRRBCOPXWCBGSKO-UHFFFAOYSA-N
XLogP4.47
TPSA77.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.78
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-(2-aminoethyl)piperidine-4-carbaldehyde;6-N-[2-(dimethylamino)ethyl]-4-fluoro-2-N-methyl-6-N-thiophen-2-ylsulfanyl-1,3-benzothiazole-2,6-diamine 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 1-(2-aminoethyl)piperidine-4-carbaldehyde;6-N-[2-(dimethylamino)ethyl]-4-fluoro-2-N-methyl-6-N-thiophen-2-ylsulfanyl-1,3-benzothiazole-2,6-diamine?
The IUPAC name of 1-(2-aminoethyl)piperidine-4-carbaldehyde;6-N-[2-(dimethylamino)ethyl]-4-fluoro-2-N-methyl-6-N-thiophen-2-ylsulfanyl-1,3-benzothiazole-2,6-diamine (CID 166556051) is 1-(2-aminoethyl)piperidine-4-carbaldehyde;6-N-[2-(dimethylamino)ethyl]-4-fluoro-2-N-methyl-6-N-thiophen-2-ylsulfanyl-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for 1-(2-aminoethyl)piperidine-4-carbaldehyde;6-N-[2-(dimethylamino)ethyl]-4-fluoro-2-N-methyl-6-N-thiophen-2-ylsulfanyl-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for 1-(2-aminoethyl)piperidine-4-carbaldehyde;6-N-[2-(dimethylamino)ethyl]-4-fluoro-2-N-methyl-6-N-thiophen-2-ylsulfanyl-1,3-benzothiazole-2,6-diamine is CNc1nc2c(F)cc(N(CCN(C)C)Sc3cccs3)cc2s1.NCCN1CCC(C=O)CC1.
What is the InChIKey of 1-(2-aminoethyl)piperidine-4-carbaldehyde;6-N-[2-(dimethylamino)ethyl]-4-fluoro-2-N-methyl-6-N-thiophen-2-ylsulfanyl-1,3-benzothiazole-2,6-diamine?
The InChIKey is RRBCOPXWCBGSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4S3.C8H16N2O/c1-18-16-19-15-12(17)9-11(10-13(15)23-16)21(7-6-20(2)3)24-14-5-4-8-22-14;9-3-6-10-4-1-8(7-11)2-5-10/h4-5,8-10H,6-7H2,1-3H3,(H,18,19);7-8H,1-6,9H2.
What are the key properties of 1-(2-aminoethyl)piperidine-4-carbaldehyde;6-N-[2-(dimethylamino)ethyl]-4-fluoro-2-N-methyl-6-N-thiophen-2-ylsulfanyl-1,3-benzothiazole-2,6-diamine?
1-(2-aminoethyl)piperidine-4-carbaldehyde;6-N-[2-(dimethylamino)ethyl]-4-fluoro-2-N-methyl-6-N-thiophen-2-ylsulfanyl-1,3-benzothiazole-2,6-diamine has a molecular weight of 538.78 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)piperidine-4-carbaldehyde;6-N-[2-(dimethylamino)ethyl]-4-fluoro-2-N-methyl-6-N-thiophen-2-ylsulfanyl-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 166556051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).