N'-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

C20H21N3O3S2 — CID 46664029

IUPACN'-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESCC1CCc2sc(C(=O)NNC(=O)COCc3nc4ccccc4s3)cc2C1
InChIInChI=1S/C20H21N3O3S2/c1-12-6-7-15-13(8-12)9-17(27-15)20(25)23-22-18(24)10-26-11-19-21-14-4-2-3-5-16(14)28-19/h2-5,9,12H,6-8,10-11H2,1H3,(H,22,24)(H,23,25)
InChIKeyGNWUTXRACBKQJL-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.46
Rot. Bonds5

About N'-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

N'-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (PubChem CID 46664029) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is N'-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
PubChem CID46664029
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC NameN'-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESCC1CCc2sc(C(=O)NNC(=O)COCc3nc4ccccc4s3)cc2C1
InChIInChI=1S/C20H21N3O3S2/c1-12-6-7-15-13(8-12)9-17(27-15)20(25)23-22-18(24)10-26-11-19-21-14-4-2-3-5-16(14)28-19/h2-5,9,12H,6-8,10-11H2,1H3,(H,22,24)(H,23,25)
InChIKeyGNWUTXRACBKQJL-UHFFFAOYSA-N
XLogP3.46
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide 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

(5S)-N'-[2-(4-chlorophenyl)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2437859
5-methyl-N'-[2-(2-oxo-1-pyridinyl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 51176837
2-(1,3-benzothiazol-2-ylmethoxy)-N-(cyclopropylmethyl)acetamide
CID 24667090
2-(1,3-benzothiazol-2-ylmethoxy)-N-(2-methylcyclohexyl)acetamide
CID 24537642
N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyridine-4-carbohydrazide
CID 7678009
(5R)-5-methyl-N'-[2-(3,4,5-trimethoxyphenyl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 7815280
N'-[2-(2,5-dimethoxyphenyl)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 78821997
(5R)-N-(2-ethylphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7750888
N'-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]-5-chloro-2-methoxybenzohydrazide
CID 9278562
(5R)-5-methyl-N-[(Z)-naphthalen-1-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430487
(5R)-N'-[2-(4-ethoxyphenyl)sulfanylacetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 9428996
2-[[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]amino]-N-cyclopropylacetamide
CID 18163807

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The IUPAC name of N'-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (CID 46664029) is N'-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for N'-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for N'-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is CC1CCc2sc(C(=O)NNC(=O)COCc3nc4ccccc4s3)cc2C1.
What is the InChIKey of N'-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The InChIKey is GNWUTXRACBKQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-12-6-7-15-13(8-12)9-17(27-15)20(25)23-22-18(24)10-26-11-19-21-14-4-2-3-5-16(14)28-19/h2-5,9,12H,6-8,10-11H2,1H3,(H,22,24)(H,23,25).
What are the key properties of N'-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
N'-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide has a molecular weight of 415.54 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 46664029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).