N-[5-[amino(dimethylidene)-λ6-sulfanyl]-4-methyl-1,3-thiazol-2-yl]-N-methyl-2-(4-pyridin-2-ylphenyl)acetamide

C20H22N4OS2 — CID 144760360

IUPACN-[5-[amino(dimethylidene)-λ6-sulfanyl]-4-methyl-1,3-thiazol-2-yl]-N-methyl-2-(4-pyridin-2-ylphenyl)acetamide
SMILESC=S(=C)(N)c1sc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)nc1C
InChIInChI=1S/C20H22N4OS2/c1-14-19(27(3,4)21)26-20(23-14)24(2)18(25)13-15-8-10-16(11-9-15)17-7-5-6-12-22-17/h5-12H,3-4,13,21H2,1-2H3
InChIKeyVHGATROIDDIQIR-UHFFFAOYSA-N
MW398.56 g/mol
LogP3.62
Rot. Bonds5

About N-[5-[amino(dimethylidene)-λ6-sulfanyl]-4-methyl-1,3-thiazol-2-yl]-N-methyl-2-(4-pyridin-2-ylphenyl)acetamide

N-[5-[amino(dimethylidene)-λ6-sulfanyl]-4-methyl-1,3-thiazol-2-yl]-N-methyl-2-(4-pyridin-2-ylphenyl)acetamide (PubChem CID 144760360) has the molecular formula C20H22N4OS2 and a molecular weight of 398.56 g/mol. Its IUPAC name is N-[5-[amino(dimethylidene)-λ6-sulfanyl]-4-methyl-1,3-thiazol-2-yl]-N-methyl-2-(4-pyridin-2-ylphenyl)acetamide.

Molecular Properties

Compound NameN-[5-[amino(dimethylidene)-λ6-sulfanyl]-4-methyl-1,3-thiazol-2-yl]-N-methyl-2-(4-pyridin-2-ylphenyl)acetamide
PubChem CID144760360
Molecular FormulaC20H22N4OS2
Molecular Weight398.56 g/mol
Exact Mass398.12
IUPAC NameN-[5-[amino(dimethylidene)-λ6-sulfanyl]-4-methyl-1,3-thiazol-2-yl]-N-methyl-2-(4-pyridin-2-ylphenyl)acetamide
SMILESC=S(=C)(N)c1sc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)nc1C
InChIInChI=1S/C20H22N4OS2/c1-14-19(27(3,4)21)26-20(23-14)24(2)18(25)13-15-8-10-16(11-9-15)17-7-5-6-12-22-17/h5-12H,3-4,13,21H2,1-2H3
InChIKeyVHGATROIDDIQIR-UHFFFAOYSA-N
XLogP3.62
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[amino(dimethylidene)-λ6-sulfanyl]-4-methyl-1,3-thiazol-2-yl]-N-methyl-2-(4-pyridin-2-ylphenyl)acetamide?
The IUPAC name of N-[5-[amino(dimethylidene)-λ6-sulfanyl]-4-methyl-1,3-thiazol-2-yl]-N-methyl-2-(4-pyridin-2-ylphenyl)acetamide (CID 144760360) is N-[5-[amino(dimethylidene)-λ6-sulfanyl]-4-methyl-1,3-thiazol-2-yl]-N-methyl-2-(4-pyridin-2-ylphenyl)acetamide.
What is the SMILES notation for N-[5-[amino(dimethylidene)-λ6-sulfanyl]-4-methyl-1,3-thiazol-2-yl]-N-methyl-2-(4-pyridin-2-ylphenyl)acetamide?
The canonical SMILES for N-[5-[amino(dimethylidene)-λ6-sulfanyl]-4-methyl-1,3-thiazol-2-yl]-N-methyl-2-(4-pyridin-2-ylphenyl)acetamide is C=S(=C)(N)c1sc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)nc1C.
What is the InChIKey of N-[5-[amino(dimethylidene)-λ6-sulfanyl]-4-methyl-1,3-thiazol-2-yl]-N-methyl-2-(4-pyridin-2-ylphenyl)acetamide?
The InChIKey is VHGATROIDDIQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS2/c1-14-19(27(3,4)21)26-20(23-14)24(2)18(25)13-15-8-10-16(11-9-15)17-7-5-6-12-22-17/h5-12H,3-4,13,21H2,1-2H3.
What are the key properties of N-[5-[amino(dimethylidene)-λ6-sulfanyl]-4-methyl-1,3-thiazol-2-yl]-N-methyl-2-(4-pyridin-2-ylphenyl)acetamide?
N-[5-[amino(dimethylidene)-λ6-sulfanyl]-4-methyl-1,3-thiazol-2-yl]-N-methyl-2-(4-pyridin-2-ylphenyl)acetamide has a molecular weight of 398.56 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[amino(dimethylidene)-λ6-sulfanyl]-4-methyl-1,3-thiazol-2-yl]-N-methyl-2-(4-pyridin-2-ylphenyl)acetamide is sourced from PubChem (CID 144760360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).