N-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide

C22H26N4OS — CID 128963508

IUPACN-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
SMILESCN1CCN(c2ccc(NC(=O)CC(c3ccsc3)n3cccc3)cc2)CC1
InChIInChI=1S/C22H26N4OS/c1-24-11-13-25(14-12-24)20-6-4-19(5-7-20)23-22(27)16-21(18-8-15-28-17-18)26-9-2-3-10-26/h2-10,15,17,21H,11-14,16H2,1H3,(H,23,27)
InChIKeyBBMSTHLWWNULAO-UHFFFAOYSA-N
MW394.54 g/mol
LogP3.92
Rot. Bonds6

About N-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide

N-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide (PubChem CID 128963508) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
PubChem CID128963508
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC NameN-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
SMILESCN1CCN(c2ccc(NC(=O)CC(c3ccsc3)n3cccc3)cc2)CC1
InChIInChI=1S/C22H26N4OS/c1-24-11-13-25(14-12-24)20-6-4-19(5-7-20)23-22(27)16-21(18-8-15-28-17-18)26-9-2-3-10-26/h2-10,15,17,21H,11-14,16H2,1H3,(H,23,27)
InChIKeyBBMSTHLWWNULAO-UHFFFAOYSA-N
XLogP3.92
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 53.92
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

(3R)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-(tetrazol-1-yl)-3-thiophen-3-ylpropanamide
CID 125433965
(3S)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 125432083
N-(1-methylindol-5-yl)-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 121240660
N-(6-methoxy-3-pyridinyl)-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 128962816
(3R)-N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 125434027
3-pyrrol-1-yl-3-thiophen-3-yl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 128962918
(3R)-N-pyridin-2-yl-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 125124241
N-[4-(4-methylpiperazin-1-yl)phenyl]-3-(2-methylpropylamino)propanamide
CID 109012880
2-hydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 83768240
(3R)-N-(1H-imidazol-2-yl)-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 125431879
(3R)-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 125432537
(3R)-N-(2-methoxy-3-pyridinyl)-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 125434250

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide (CID 128963508) is N-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide is CN1CCN(c2ccc(NC(=O)CC(c3ccsc3)n3cccc3)cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide?
The InChIKey is BBMSTHLWWNULAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-24-11-13-25(14-12-24)20-6-4-19(5-7-20)23-22(27)16-21(18-8-15-28-17-18)26-9-2-3-10-26/h2-10,15,17,21H,11-14,16H2,1H3,(H,23,27).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide?
N-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide has a molecular weight of 394.54 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide is sourced from PubChem (CID 128963508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).