N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

About N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 34966011) has the molecular formula C22H26FN5OS and a molecular weight of 427.55 g/mol. Its IUPAC name is N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound Name	N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
PubChem CID	34966011
Molecular Formula	C22H26FN5OS
Molecular Weight	427.55 g/mol
Exact Mass	427.18
IUPAC Name	N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILES	Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)NC[C@H](c2cccc(F)c2)N(C)C)cc1
InChI	InChI=1S/C22H26FN5OS/c1-15-7-9-16(10-8-15)21-25-26-22(30)28(21)12-11-20(29)24-14-19(27(2)3)17-5-4-6-18(23)13-17/h4-10,13,19H,11-12,14H2,1-3H3,(H,24,29)(H,26,30)/t19-/m1/s1
InChIKey	SPJARLJIXSHKLC-LJQANCHMSA-N
XLogP	3.86
TPSA	65.95 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.55
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

The IUPAC name of N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 34966011) is N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

What is the SMILES notation for N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

The canonical SMILES for N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)NC[C@H](c2cccc(F)c2)N(C)C)cc1.

What is the InChIKey of N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

The InChIKey is SPJARLJIXSHKLC-LJQANCHMSA-N. The full InChI is InChI=1S/C22H26FN5OS/c1-15-7-9-16(10-8-15)21-25-26-22(30)28(21)12-11-20(29)24-14-19(27(2)3)17-5-4-6-18(23)13-17/h4-10,13,19H,11-12,14H2,1-3H3,(H,24,29)(H,26,30)/t19-/m1/s1.

What are the key properties of N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 427.55 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 34966011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).