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

C20H28N4OS — CID 30731779

IUPAC(2S)-N-[4-(dimethylamino)phenyl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(N(C)C)cc1)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C20H28N4OS/c1-16(20(25)21-18-4-6-19(7-5-18)22(2)3)24-11-9-23(10-12-24)14-17-8-13-26-15-17/h4-8,13,15-16H,9-12,14H2,1-3H3,(H,21,25)/t16-/m0/s1
InChIKeyPTGJPWXNYGHHFK-INIZCTEOSA-N
MW372.54 g/mol
LogP2.96
Rot. Bonds6

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

(2S)-N-[4-(dimethylamino)phenyl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide (PubChem CID 30731779) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is (2S)-N-[4-(dimethylamino)phenyl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[4-(dimethylamino)phenyl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide
PubChem CID30731779
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC Name(2S)-N-[4-(dimethylamino)phenyl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(N(C)C)cc1)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C20H28N4OS/c1-16(20(25)21-18-4-6-19(7-5-18)22(2)3)24-11-9-23(10-12-24)14-17-8-13-26-15-17/h4-8,13,15-16H,9-12,14H2,1-3H3,(H,21,25)/t16-/m0/s1
InChIKeyPTGJPWXNYGHHFK-INIZCTEOSA-N
XLogP2.96
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(4-fluorophenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide
CID 30721681
(2R)-N-(4-chlorophenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide
CID 30739497
N-(3,5-dimethoxyphenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide
CID 16567797
(2R)-N-(2,3-dichlorophenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide
CID 30723196
(2R)-N-(3-chloro-2-methylphenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide
CID 30724631
(2S)-N-(4-chloro-2-fluorophenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide
CID 30739460
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide
CID 30721542
N-[4-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]phenyl]acetamide
CID 6733780
(2R)-N-phenyl-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanamide
CID 8720809
2-(propan-2-ylamino)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 54869915
N-[4-(aminomethyl)phenyl]-2-(4-ethylpiperazin-1-yl)propanamide
CID 16789447
[3-(dimethylamino)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 35438430

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(dimethylamino)phenyl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide?
The IUPAC name of (2S)-N-[4-(dimethylamino)phenyl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide (CID 30731779) is (2S)-N-[4-(dimethylamino)phenyl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-[4-(dimethylamino)phenyl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide?
The canonical SMILES for (2S)-N-[4-(dimethylamino)phenyl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide is C[C@@H](C(=O)Nc1ccc(N(C)C)cc1)N1CCN(Cc2ccsc2)CC1.
What is the InChIKey of (2S)-N-[4-(dimethylamino)phenyl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide?
The InChIKey is PTGJPWXNYGHHFK-INIZCTEOSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-16(20(25)21-18-4-6-19(7-5-18)22(2)3)24-11-9-23(10-12-24)14-17-8-13-26-15-17/h4-8,13,15-16H,9-12,14H2,1-3H3,(H,21,25)/t16-/m0/s1.
What are the key properties of (2S)-N-[4-(dimethylamino)phenyl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide?
(2S)-N-[4-(dimethylamino)phenyl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide has a molecular weight of 372.54 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(dimethylamino)phenyl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 30731779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).