N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-2-formamido-4-methylsulfanylbutanamide

C19H25N3O4S3 — CID 3868979

IUPACN-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-2-formamido-4-methylsulfanylbutanamide
SMILESCSCCC(NC=O)C(=O)Nc1ccc2nc(SCCC3OCCCO3)sc2c1
InChIInChI=1S/C19H25N3O4S3/c1-27-9-5-15(20-12-23)18(24)21-13-3-4-14-16(11-13)29-19(22-14)28-10-6-17-25-7-2-8-26-17/h3-4,11-12,15,17H,2,5-10H2,1H3,(H,20,23)(H,21,24)
InChIKeyVVTYKKWUXQKMFM-UHFFFAOYSA-N
MW455.63 g/mol
LogP3.35
Rot. Bonds11

About N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-2-formamido-4-methylsulfanylbutanamide

N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-2-formamido-4-methylsulfanylbutanamide (PubChem CID 3868979) has the molecular formula C19H25N3O4S3 and a molecular weight of 455.63 g/mol. Its IUPAC name is N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-2-formamido-4-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-2-formamido-4-methylsulfanylbutanamide
PubChem CID3868979
Molecular FormulaC19H25N3O4S3
Molecular Weight455.63 g/mol
Exact Mass455.10
IUPAC NameN-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-2-formamido-4-methylsulfanylbutanamide
SMILESCSCCC(NC=O)C(=O)Nc1ccc2nc(SCCC3OCCCO3)sc2c1
InChIInChI=1S/C19H25N3O4S3/c1-27-9-5-15(20-12-23)18(24)21-13-3-4-14-16(11-13)29-19(22-14)28-10-6-17-25-7-2-8-26-17/h3-4,11-12,15,17H,2,5-10H2,1H3,(H,20,23)(H,21,24)
InChIKeyVVTYKKWUXQKMFM-UHFFFAOYSA-N
XLogP3.35
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.63
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-2-formamido-4-methylsulfanylbutanamide 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

2-formamido-4-methylsulfanyl-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]butanamide
CID 3686055
3,5-diacetamido-N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]benzamide
CID 3858800
N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]thiadiazole-4-carboxamide
CID 5003490
N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
CID 3435657
N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 3505402
N-[4-methylsulfanyl-1-oxo-1-[(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)amino]butan-2-yl]benzamide
CID 24613109
(2S)-2-amino-N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-4-methylsulfanylbutanamide;hydrochloride
CID 119306502
N-[2-(3-methylbutylsulfanyl)-1,3-benzothiazol-6-yl]formamide
CID 14348930
(2S)-2-amino-N-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfanylbutanamide
CID 61179063
2-amino-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)hexanamide
CID 60853488
5-amino-2-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pentanamide
CID 104683865
3-methyl-N-[2-(3-methylbutylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 2034693

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-2-formamido-4-methylsulfanylbutanamide?
The IUPAC name of N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-2-formamido-4-methylsulfanylbutanamide (CID 3868979) is N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-2-formamido-4-methylsulfanylbutanamide.
What is the SMILES notation for N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-2-formamido-4-methylsulfanylbutanamide?
The canonical SMILES for N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-2-formamido-4-methylsulfanylbutanamide is CSCCC(NC=O)C(=O)Nc1ccc2nc(SCCC3OCCCO3)sc2c1.
What is the InChIKey of N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-2-formamido-4-methylsulfanylbutanamide?
The InChIKey is VVTYKKWUXQKMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S3/c1-27-9-5-15(20-12-23)18(24)21-13-3-4-14-16(11-13)29-19(22-14)28-10-6-17-25-7-2-8-26-17/h3-4,11-12,15,17H,2,5-10H2,1H3,(H,20,23)(H,21,24).
What are the key properties of N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-2-formamido-4-methylsulfanylbutanamide?
N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-2-formamido-4-methylsulfanylbutanamide has a molecular weight of 455.63 g/mol, XLogP of 3.35, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-2-formamido-4-methylsulfanylbutanamide is sourced from PubChem (CID 3868979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).