2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazol-4-amine

C20H24N8S2 — CID 127042420

IUPAC2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazol-4-amine
SMILESCCC(c1nnnn1Cc1cccs1)N1CCN(c2nc3c(N)cccc3s2)CC1
InChIInChI=1S/C20H24N8S2/c1-2-16(19-23-24-25-28(19)13-14-5-4-12-29-14)26-8-10-27(11-9-26)20-22-18-15(21)6-3-7-17(18)30-20/h3-7,12,16H,2,8-11,13,21H2,1H3
InChIKeyMYRISMVFJAYNRM-UHFFFAOYSA-N
MW440.60 g/mol
LogP3.25
Rot. Bonds6

About 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazol-4-amine

2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazol-4-amine (PubChem CID 127042420) has the molecular formula C20H24N8S2 and a molecular weight of 440.60 g/mol. Its IUPAC name is 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazol-4-amine
PubChem CID127042420
Molecular FormulaC20H24N8S2
Molecular Weight440.60 g/mol
Exact Mass440.16
IUPAC Name2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazol-4-amine
SMILESCCC(c1nnnn1Cc1cccs1)N1CCN(c2nc3c(N)cccc3s2)CC1
InChIInChI=1S/C20H24N8S2/c1-2-16(19-23-24-25-28(19)13-14-5-4-12-29-14)26-8-10-27(11-9-26)20-22-18-15(21)6-3-7-17(18)30-20/h3-7,12,16H,2,8-11,13,21H2,1H3
InChIKeyMYRISMVFJAYNRM-UHFFFAOYSA-N
XLogP3.25
TPSA88.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.60
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazol-4-amine with MolForge

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

Launch Full Analysis

Related Compounds

4-fluoro-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole
CID 127042419
2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole
CID 653717
2-[4-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole
CID 1447723
2-[4-[phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole
CID 127042724
1-(2-methylphenyl)-2-[2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazol-6-yl]ethanone
CID 161080019
7-fluoro-2-[4-[1-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole
CID 127042431
1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine
CID 1447634
1-(4-nitrophenyl)-4-[(1S)-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine
CID 51685172
1-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine
CID 1447737
1-(2,3-dimethylphenyl)-4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine
CID 43812373
2-[4-[(1S)-1-(1-benzyltetrazol-5-yl)butyl]piperazin-1-yl]-1,3-benzothiazole
CID 1455826
1-(3-methoxyphenyl)-4-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine
CID 1447732

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazol-4-amine?
The IUPAC name of 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazol-4-amine (CID 127042420) is 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazol-4-amine.
What is the SMILES notation for 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazol-4-amine?
The canonical SMILES for 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazol-4-amine is CCC(c1nnnn1Cc1cccs1)N1CCN(c2nc3c(N)cccc3s2)CC1.
What is the InChIKey of 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazol-4-amine?
The InChIKey is MYRISMVFJAYNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8S2/c1-2-16(19-23-24-25-28(19)13-14-5-4-12-29-14)26-8-10-27(11-9-26)20-22-18-15(21)6-3-7-17(18)30-20/h3-7,12,16H,2,8-11,13,21H2,1H3.
What are the key properties of 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazol-4-amine?
2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazol-4-amine has a molecular weight of 440.60 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazol-4-amine is sourced from PubChem (CID 127042420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).