(2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-[5-(1-methylimidazol-4-yl)thiophen-2-yl]butanamide

C19H21ClFN5OS — CID 142419899

IUPAC(2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-[5-(1-methylimidazol-4-yl)thiophen-2-yl]butanamide
SMILESCN[C@@H](C[C@@H](N)c1ccc(-c2cn(C)cn2)s1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H21ClFN5OS/c1-23-15(19(27)25-11-3-4-13(21)12(20)7-11)8-14(22)17-5-6-18(28-17)16-9-26(2)10-24-16/h3-7,9-10,14-15,23H,8,22H2,1-2H3,(H,25,27)/t14-,15+/m1/s1
InChIKeyRMFAMVUBMXRMCM-CABCVRRESA-N
MW421.93 g/mol
LogP3.56
Rot. Bonds7

About (2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-[5-(1-methylimidazol-4-yl)thiophen-2-yl]butanamide

(2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-[5-(1-methylimidazol-4-yl)thiophen-2-yl]butanamide (PubChem CID 142419899) has the molecular formula C19H21ClFN5OS and a molecular weight of 421.93 g/mol. Its IUPAC name is (2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-[5-(1-methylimidazol-4-yl)thiophen-2-yl]butanamide.

Molecular Properties

Compound Name(2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-[5-(1-methylimidazol-4-yl)thiophen-2-yl]butanamide
PubChem CID142419899
Molecular FormulaC19H21ClFN5OS
Molecular Weight421.93 g/mol
Exact Mass421.11
IUPAC Name(2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-[5-(1-methylimidazol-4-yl)thiophen-2-yl]butanamide
SMILESCN[C@@H](C[C@@H](N)c1ccc(-c2cn(C)cn2)s1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H21ClFN5OS/c1-23-15(19(27)25-11-3-4-13(21)12(20)7-11)8-14(22)17-5-6-18(28-17)16-9-26(2)10-24-16/h3-7,9-10,14-15,23H,8,22H2,1-2H3,(H,25,27)/t14-,15+/m1/s1
InChIKeyRMFAMVUBMXRMCM-CABCVRRESA-N
XLogP3.56
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-[5-(1-methylimidazol-4-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

Firzacorvir
CID 135317244
(E)-2-(5-chlorothiophen-2-yl)-N-[1-[4-[5-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]prop-1-ene-1-sulfonamide
CID 44455934
(E)-2-(5-chlorothiophen-2-yl)-N-[1-[4-[4-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]prop-1-ene-1-sulfonamide
CID 44456477
5-chloro-N-[3-(4-phenylimidazol-1-yl)propyl]thiophene-2-carboxamide
CID 44265551
N-(3-Chloro-4-fluorophenyl)-2-[4-(4-methyl-1,3-thiazol-2-YL)-1H-imidazol-1-YL]acetamide
CID 53178286
(2R)-N-(3-chloro-4-fluoro-phenyl)-2-[5-(1-methylimidazol-4-yl)-2-thienyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 155421626
(2S)-N-(3-chloro-4-fluoro-phenyl)-2-[5-(1-methylimidazol-4-yl)-2-thienyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 155421628
N-[1-(3-Chloro-4-fluorophenyl)-4-phenyl-1H-imidazol-2-YL]-2-[N-(cyclopropylmethyl)-1-(thiophen-2-YL)formamido]acetamide
CID 46145187
N-(3-chloro-4-fluorophenyl)-2-{4-[4-(thiophen-2-yl)-1,3-thiazol-2-yl]-1H-imidazol-1-yl}acetamide
CID 49667712
2-(4-fluorophenyl)-N-(2-(1-methyl-4-(thiophen-2-yl)-1H-imidazol-2-yl)ethyl)acetamide
CID 71797189
5-chloro-N-((1-(4-(3-fluoro-2-oxopyridin-1(2H)-yl)phenyl)-1H-imidazol-4-yl)methyl)thiophene-2-carboxamide
CID 24760095
N-((1-(4-(4-amino-5-fluoro-2-oxopyrimidin-1(2H)-yl)phenyl)-1H-imidazol-4-yl)methyl)-5-chlorothiophene-2-carboxamide
CID 24760160

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-[5-(1-methylimidazol-4-yl)thiophen-2-yl]butanamide?
The IUPAC name of (2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-[5-(1-methylimidazol-4-yl)thiophen-2-yl]butanamide (CID 142419899) is (2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-[5-(1-methylimidazol-4-yl)thiophen-2-yl]butanamide.
What is the SMILES notation for (2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-[5-(1-methylimidazol-4-yl)thiophen-2-yl]butanamide?
The canonical SMILES for (2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-[5-(1-methylimidazol-4-yl)thiophen-2-yl]butanamide is CN[C@@H](C[C@@H](N)c1ccc(-c2cn(C)cn2)s1)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of (2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-[5-(1-methylimidazol-4-yl)thiophen-2-yl]butanamide?
The InChIKey is RMFAMVUBMXRMCM-CABCVRRESA-N. The full InChI is InChI=1S/C19H21ClFN5OS/c1-23-15(19(27)25-11-3-4-13(21)12(20)7-11)8-14(22)17-5-6-18(28-17)16-9-26(2)10-24-16/h3-7,9-10,14-15,23H,8,22H2,1-2H3,(H,25,27)/t14-,15+/m1/s1.
What are the key properties of (2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-[5-(1-methylimidazol-4-yl)thiophen-2-yl]butanamide?
(2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-[5-(1-methylimidazol-4-yl)thiophen-2-yl]butanamide has a molecular weight of 421.93 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 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-(methylamino)-4-[5-(1-methylimidazol-4-yl)thiophen-2-yl]butanamide is sourced from PubChem (CID 142419899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).