N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanamide

C18H24N4O2S2 — CID 5063213

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanamide
SMILESCOc1ccc2nc(NC(=O)CCN3C(=S)NC(C)(C)CC3C)sc2c1
InChIInChI=1S/C18H24N4O2S2/c1-11-10-18(2,3)21-17(25)22(11)8-7-15(23)20-16-19-13-6-5-12(24-4)9-14(13)26-16/h5-6,9,11H,7-8,10H2,1-4H3,(H,21,25)(H,19,20,23)
InChIKeyHNGJZLKYBWGVDC-UHFFFAOYSA-N
MW392.55 g/mol
LogP3.38
Rot. Bonds5

About N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanamide (PubChem CID 5063213) has the molecular formula C18H24N4O2S2 and a molecular weight of 392.55 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanamide
PubChem CID5063213
Molecular FormulaC18H24N4O2S2
Molecular Weight392.55 g/mol
Exact Mass392.13
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanamide
SMILESCOc1ccc2nc(NC(=O)CCN3C(=S)NC(C)(C)CC3C)sc2c1
InChIInChI=1S/C18H24N4O2S2/c1-11-10-18(2,3)21-17(25)22(11)8-7-15(23)20-16-19-13-6-5-12(24-4)9-14(13)26-16/h5-6,9,11H,7-8,10H2,1-4H3,(H,21,25)(H,19,20,23)
InChIKeyHNGJZLKYBWGVDC-UHFFFAOYSA-N
XLogP3.38
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanamide 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 N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanamide (CID 5063213) is N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanamide is COc1ccc2nc(NC(=O)CCN3C(=S)NC(C)(C)CC3C)sc2c1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanamide?
The InChIKey is HNGJZLKYBWGVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S2/c1-11-10-18(2,3)21-17(25)22(11)8-7-15(23)20-16-19-13-6-5-12(24-4)9-14(13)26-16/h5-6,9,11H,7-8,10H2,1-4H3,(H,21,25)(H,19,20,23).
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanamide has a molecular weight of 392.55 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanamide is sourced from PubChem (CID 5063213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).