(2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[4-(4-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]butanamide

C18H19ClFN5OS — CID 156570204

IUPAC(2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[4-(4-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]butanamide
SMILESC[C@@H](C[C@@H](N)c1cc(-c2nncn2C)cs1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H19ClFN5OS/c1-10(18(26)23-12-3-4-14(20)13(19)7-12)5-15(21)16-6-11(8-27-16)17-24-22-9-25(17)2/h3-4,6-10,15H,5,21H2,1-2H3,(H,23,26)/t10-,15+/m0/s1
InChIKeyINHRIUTXBDHUNL-ZUZCIYMTSA-N
MW407.90 g/mol
LogP4.00
Rot. Bonds6

About (2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[4-(4-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]butanamide

(2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[4-(4-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]butanamide (PubChem CID 156570204) has the molecular formula C18H19ClFN5OS and a molecular weight of 407.90 g/mol. Its IUPAC name is (2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[4-(4-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]butanamide.

Molecular Properties

Compound Name(2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[4-(4-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]butanamide
PubChem CID156570204
Molecular FormulaC18H19ClFN5OS
Molecular Weight407.90 g/mol
Exact Mass407.10
IUPAC Name(2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[4-(4-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]butanamide
SMILESC[C@@H](C[C@@H](N)c1cc(-c2nncn2C)cs1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H19ClFN5OS/c1-10(18(26)23-12-3-4-14(20)13(19)7-12)5-15(21)16-6-11(8-27-16)17-24-22-9-25(17)2/h3-4,6-10,15H,5,21H2,1-2H3,(H,23,26)/t10-,15+/m0/s1
InChIKeyINHRIUTXBDHUNL-ZUZCIYMTSA-N
XLogP4.00
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[4-(4-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]butanamide 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

4-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(5-methylthiophen-2-yl)butanamide
CID 156570424
4-amino-N-(3-bromo-4-fluorophenyl)-4-(4-bromothiophen-2-yl)-2-methylbutanamide
CID 156570202
4-amino-2-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]butanamide
CID 80542568
(2S,4R)-4-amino-1-(3-chloro-4-fluoroanilino)-2-methyl-4-[4-(3-methylimidazol-4-yl)thiophen-2-yl]butan-1-ol
CID 156570206
(2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-4-[5-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-methylbutanamide
CID 167306751
(2R)-2-amino-4-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pentanamide
CID 104902677
2-amino-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]propanamide;hydrochloride
CID 119293663
(2R,4S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[5-(2-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]pentanamide
CID 142419950
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-chloro-4-fluorophenyl)-2-methylpropanamide
CID 4865030
(2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-3-methylbutanamide
CID 2426812
4-amino-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pentanamide;hydrochloride
CID 120560585
2-bromo-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]propanamide
CID 114014321

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[4-(4-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]butanamide?
The IUPAC name of (2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[4-(4-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]butanamide (CID 156570204) is (2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[4-(4-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]butanamide.
What is the SMILES notation for (2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[4-(4-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]butanamide?
The canonical SMILES for (2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[4-(4-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]butanamide is C[C@@H](C[C@@H](N)c1cc(-c2nncn2C)cs1)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of (2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[4-(4-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]butanamide?
The InChIKey is INHRIUTXBDHUNL-ZUZCIYMTSA-N. The full InChI is InChI=1S/C18H19ClFN5OS/c1-10(18(26)23-12-3-4-14(20)13(19)7-12)5-15(21)16-6-11(8-27-16)17-24-22-9-25(17)2/h3-4,6-10,15H,5,21H2,1-2H3,(H,23,26)/t10-,15+/m0/s1.
What are the key properties of (2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[4-(4-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]butanamide?
(2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[4-(4-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]butanamide has a molecular weight of 407.90 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[4-(4-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]butanamide is sourced from PubChem (CID 156570204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).