N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-6-methoxy-1,3-benzothiazol-2-amine

C24H21N3OS3 — CID 43968512

IUPACN-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-6-methoxy-1,3-benzothiazol-2-amine
SMILESCOc1ccc2nc(Nc3sc4c(c3-c3nc5ccccc5s3)CCCCC4)sc2c1
InChIInChI=1S/C24H21N3OS3/c1-28-14-11-12-17-20(13-14)31-24(26-17)27-23-21(15-7-3-2-4-9-18(15)29-23)22-25-16-8-5-6-10-19(16)30-22/h5-6,8,10-13H,2-4,7,9H2,1H3,(H,26,27)
InChIKeyYWPJHWLYLHIGNR-UHFFFAOYSA-N
MW463.65 g/mol
LogP7.66
Rot. Bonds4

About N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-6-methoxy-1,3-benzothiazol-2-amine

N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-6-methoxy-1,3-benzothiazol-2-amine (PubChem CID 43968512) has the molecular formula C24H21N3OS3 and a molecular weight of 463.65 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-6-methoxy-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-6-methoxy-1,3-benzothiazol-2-amine
PubChem CID43968512
Molecular FormulaC24H21N3OS3
Molecular Weight463.65 g/mol
Exact Mass463.08
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-6-methoxy-1,3-benzothiazol-2-amine
SMILESCOc1ccc2nc(Nc3sc4c(c3-c3nc5ccccc5s3)CCCCC4)sc2c1
InChIInChI=1S/C24H21N3OS3/c1-28-14-11-12-17-20(13-14)31-24(26-17)27-23-21(15-7-3-2-4-9-18(15)29-23)22-25-16-8-5-6-10-19(16)30-22/h5-6,8,10-13H,2-4,7,9H2,1H3,(H,26,27)
InChIKeyYWPJHWLYLHIGNR-UHFFFAOYSA-N
XLogP7.66
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.65
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-6-methoxy-1,3-benzothiazol-2-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

N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methoxy-1,3-benzothiazol-2-amine
CID 43968968
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-6-methoxy-1,3-benzothiazol-2-amine
CID 43968520
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dimethoxybenzamide
CID 16848729
N-[(6R)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-6-fluoro-1,3-benzothiazol-2-amine
CID 41043803
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121043198
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41086431
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,4-dimethylbenzamide
CID 4306824
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-ethoxybenzamide
CID 3575425
1-[3-(1,3-benzothiazol-2-yl)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone
CID 43968600
N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-4-pentoxybenzamide
CID 4122292
6-methoxy-N-(2-methylphenyl)-1,3-benzothiazol-2-amine
CID 79018404
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-pentoxybenzamide
CID 4205184

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-6-methoxy-1,3-benzothiazol-2-amine?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-6-methoxy-1,3-benzothiazol-2-amine (CID 43968512) is N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-6-methoxy-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-6-methoxy-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-6-methoxy-1,3-benzothiazol-2-amine is COc1ccc2nc(Nc3sc4c(c3-c3nc5ccccc5s3)CCCCC4)sc2c1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-6-methoxy-1,3-benzothiazol-2-amine?
The InChIKey is YWPJHWLYLHIGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3OS3/c1-28-14-11-12-17-20(13-14)31-24(26-17)27-23-21(15-7-3-2-4-9-18(15)29-23)22-25-16-8-5-6-10-19(16)30-22/h5-6,8,10-13H,2-4,7,9H2,1H3,(H,26,27).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-6-methoxy-1,3-benzothiazol-2-amine?
N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-6-methoxy-1,3-benzothiazol-2-amine has a molecular weight of 463.65 g/mol, XLogP of 7.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-6-methoxy-1,3-benzothiazol-2-amine is sourced from PubChem (CID 43968512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).