(2S)-N-(4-chloro-2-fluorophenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide

C18H21ClFN3OS — CID 30739460

IUPAC(2S)-N-(4-chloro-2-fluorophenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Cl)cc1F)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C18H21ClFN3OS/c1-13(18(24)21-17-3-2-15(19)10-16(17)20)23-7-5-22(6-8-23)11-14-4-9-25-12-14/h2-4,9-10,12-13H,5-8,11H2,1H3,(H,21,24)/t13-/m0/s1
InChIKeyPYTQOLLGYZOXSY-ZDUSSCGKSA-N
MW381.90 g/mol
LogP3.69
Rot. Bonds5

About (2S)-N-(4-chloro-2-fluorophenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide

(2S)-N-(4-chloro-2-fluorophenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide (PubChem CID 30739460) has the molecular formula C18H21ClFN3OS and a molecular weight of 381.90 g/mol. Its IUPAC name is (2S)-N-(4-chloro-2-fluorophenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-chloro-2-fluorophenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide
PubChem CID30739460
Molecular FormulaC18H21ClFN3OS
Molecular Weight381.90 g/mol
Exact Mass381.11
IUPAC Name(2S)-N-(4-chloro-2-fluorophenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Cl)cc1F)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C18H21ClFN3OS/c1-13(18(24)21-17-3-2-15(19)10-16(17)20)23-7-5-22(6-8-23)11-14-4-9-25-12-14/h2-4,9-10,12-13H,5-8,11H2,1H3,(H,21,24)/t13-/m0/s1
InChIKeyPYTQOLLGYZOXSY-ZDUSSCGKSA-N
XLogP3.69
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-N-(4-chloro-2-fluorophenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide 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

(2R)-N-(5-chloro-2-methoxyphenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide
CID 30721542
(2R)-N-(4-chlorophenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide
CID 30739497
(2R)-N-(2,3-dichlorophenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide
CID 30723196
(2R)-N-(4-fluorophenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide
CID 30721681
(2R)-N-(3-chloro-2-methylphenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide
CID 30724631
(2S)-2-(azepan-1-yl)-N-(4-chloro-2-fluorophenyl)propanamide
CID 9249888
(2R)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 9258412
N-(3,5-dimethoxyphenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide
CID 16567797
N-(4-chloro-2-fluorophenyl)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 45281448
(2R)-2-(4-benzylpiperazin-1-yl)-N-(2,5-dichlorophenyl)propanamide
CID 2690189
(2S)-N-[4-(dimethylamino)phenyl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide
CID 30731779
(2R)-N-(2-chloro-4-fluorophenyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]propanamide
CID 9258269

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chloro-2-fluorophenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide?
The IUPAC name of (2S)-N-(4-chloro-2-fluorophenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide (CID 30739460) is (2S)-N-(4-chloro-2-fluorophenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(4-chloro-2-fluorophenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide?
The canonical SMILES for (2S)-N-(4-chloro-2-fluorophenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide is C[C@@H](C(=O)Nc1ccc(Cl)cc1F)N1CCN(Cc2ccsc2)CC1.
What is the InChIKey of (2S)-N-(4-chloro-2-fluorophenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide?
The InChIKey is PYTQOLLGYZOXSY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21ClFN3OS/c1-13(18(24)21-17-3-2-15(19)10-16(17)20)23-7-5-22(6-8-23)11-14-4-9-25-12-14/h2-4,9-10,12-13H,5-8,11H2,1H3,(H,21,24)/t13-/m0/s1.
What are the key properties of (2S)-N-(4-chloro-2-fluorophenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide?
(2S)-N-(4-chloro-2-fluorophenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide has a molecular weight of 381.90 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-chloro-2-fluorophenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 30739460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).