N-methyl-N-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

About N-methyl-N-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

N-methyl-N-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (PubChem CID 56523148) has the molecular formula C18H20N6O2S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is N-methyl-N-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.

Molecular Properties

Compound Name	N-methyl-N-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
PubChem CID	56523148
Molecular Formula	C18H20N6O2S2
Molecular Weight	416.53 g/mol
Exact Mass	416.11
IUPAC Name	N-methyl-N-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILES	Cc1ccnc(NC(=O)CN(C)C(=O)C(C)n2c(-c3cccs3)n[nH]c2=S)c1
InChI	InChI=1S/C18H20N6O2S2/c1-11-6-7-19-14(9-11)20-15(25)10-23(3)17(26)12(2)24-16(21-22-18(24)27)13-5-4-8-28-13/h4-9,12H,10H2,1-3H3,(H,22,27)(H,19,20,25)
InChIKey	MVPBXSJFZPKEIV-UHFFFAOYSA-N
XLogP	3.03
TPSA	95.91 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.53
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?

The IUPAC name of N-methyl-N-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (CID 56523148) is N-methyl-N-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.

What is the SMILES notation for N-methyl-N-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?

The canonical SMILES for N-methyl-N-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is Cc1ccnc(NC(=O)CN(C)C(=O)C(C)n2c(-c3cccs3)n[nH]c2=S)c1.

What is the InChIKey of N-methyl-N-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?

The InChIKey is MVPBXSJFZPKEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2S2/c1-11-6-7-19-14(9-11)20-15(25)10-23(3)17(26)12(2)24-16(21-22-18(24)27)13-5-4-8-28-13/h4-9,12H,10H2,1-3H3,(H,22,27)(H,19,20,25).

What are the key properties of N-methyl-N-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?

N-methyl-N-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide has a molecular weight of 416.53 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 56523148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).