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

C19H21ClFN5OS — CID 142419992

IUPAC(2R,4S)-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+/m0/s1
InChIKeyRMFAMVUBMXRMCM-LSDHHAIUSA-N
MW421.93 g/mol
LogP3.56
Rot. Bonds7

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

(2R,4S)-4-amino-N-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-[5-(1-methylimidazol-4-yl)thiophen-2-yl]butanamide (PubChem CID 142419992) has the molecular formula C19H21ClFN5OS and a molecular weight of 421.93 g/mol. Its IUPAC name is (2R,4S)-4-amino-N-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-[5-(1-methylimidazol-4-yl)thiophen-2-yl]butanamide.

Molecular Properties

Compound Name(2R,4S)-4-amino-N-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-[5-(1-methylimidazol-4-yl)thiophen-2-yl]butanamide
PubChem CID142419992
Molecular FormulaC19H21ClFN5OS
Molecular Weight421.93 g/mol
Exact Mass421.11
IUPAC Name(2R,4S)-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+/m0/s1
InChIKeyRMFAMVUBMXRMCM-LSDHHAIUSA-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

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-amino-N-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-[5-(1-methylimidazol-4-yl)thiophen-2-yl]butanamide?
The IUPAC name of (2R,4S)-4-amino-N-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-[5-(1-methylimidazol-4-yl)thiophen-2-yl]butanamide (CID 142419992) is (2R,4S)-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 (2R,4S)-4-amino-N-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-[5-(1-methylimidazol-4-yl)thiophen-2-yl]butanamide?
The canonical SMILES for (2R,4S)-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 (2R,4S)-4-amino-N-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-[5-(1-methylimidazol-4-yl)thiophen-2-yl]butanamide?
The InChIKey is RMFAMVUBMXRMCM-LSDHHAIUSA-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+/m0/s1.
What are the key properties of (2R,4S)-4-amino-N-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-[5-(1-methylimidazol-4-yl)thiophen-2-yl]butanamide?
(2R,4S)-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 (2R,4S)-4-amino-N-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-[5-(1-methylimidazol-4-yl)thiophen-2-yl]butanamide is sourced from PubChem (CID 142419992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).