N-[4-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide

C21H25N4OS+ — CID 8975018

IUPACN-[4-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
SMILESCC(=O)N(c1ccccc1)c1nc(C[NH+]2CCC[C@H]2c2cccn2C)cs1
InChIInChI=1S/C21H24N4OS/c1-16(26)25(18-8-4-3-5-9-18)21-22-17(15-27-21)14-24-13-7-11-20(24)19-10-6-12-23(19)2/h3-6,8-10,12,15,20H,7,11,13-14H2,1-2H3/p+1/t20-/m0/s1
InChIKeyKGWUULQILYGKGB-FQEVSTJZSA-O
MW381.53 g/mol
LogP3.09
Rot. Bonds5

About N-[4-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide

N-[4-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide (PubChem CID 8975018) has the molecular formula C21H25N4OS+ and a molecular weight of 381.53 g/mol. Its IUPAC name is N-[4-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide.

Molecular Properties

Compound NameN-[4-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
PubChem CID8975018
Molecular FormulaC21H25N4OS+
Molecular Weight381.53 g/mol
Exact Mass381.17
IUPAC NameN-[4-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
SMILESCC(=O)N(c1ccccc1)c1nc(C[NH+]2CCC[C@H]2c2cccn2C)cs1
InChIInChI=1S/C21H24N4OS/c1-16(26)25(18-8-4-3-5-9-18)21-22-17(15-27-21)14-24-13-7-11-20(24)19-10-6-12-23(19)2/h3-6,8-10,12,15,20H,7,11,13-14H2,1-2H3/p+1/t20-/m0/s1
InChIKeyKGWUULQILYGKGB-FQEVSTJZSA-O
XLogP3.09
TPSA42.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.53
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide 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

(3R)-1-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide
CID 8543609
N-[4-[(E)-3-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 24685074
N-[4-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 40986377
N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 8975349
1-[[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxamide
CID 8556858
N-[4-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 8596103
N-[4-[(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 16610630
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-cyclopropyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 8916086
2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 8975863
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl adamantane-2-carboxylate
CID 8519864
N-[4-[[5-(2-methylphenyl)tetrazol-2-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 24616995
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-hydroxybenzoate
CID 7797536

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The IUPAC name of N-[4-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide (CID 8975018) is N-[4-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide.
What is the SMILES notation for N-[4-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The canonical SMILES for N-[4-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide is CC(=O)N(c1ccccc1)c1nc(C[NH+]2CCC[C@H]2c2cccn2C)cs1.
What is the InChIKey of N-[4-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The InChIKey is KGWUULQILYGKGB-FQEVSTJZSA-O. The full InChI is InChI=1S/C21H24N4OS/c1-16(26)25(18-8-4-3-5-9-18)21-22-17(15-27-21)14-24-13-7-11-20(24)19-10-6-12-23(19)2/h3-6,8-10,12,15,20H,7,11,13-14H2,1-2H3/p+1/t20-/m0/s1.
What are the key properties of N-[4-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
N-[4-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide has a molecular weight of 381.53 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide is sourced from PubChem (CID 8975018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).