2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[4-methoxy-3-[(4-pentylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide

C29H39N5O5S2 — CID 168859172

IUPAC2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[4-methoxy-3-[(4-pentylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide
SMILESCCCCCc1ccc(S(=O)(=O)Nc2cc(-c3csc(NC(=O)CN4CCN(CCO)CC4)n3)ccc2OC)cc1
InChIInChI=1S/C29H39N5O5S2/c1-3-4-5-6-22-7-10-24(11-8-22)41(37,38)32-25-19-23(9-12-27(25)39-2)26-21-40-29(30-26)31-28(36)20-34-15-13-33(14-16-34)17-18-35/h7-12,19,21,32,35H,3-6,13-18,20H2,1-2H3,(H,30,31,36)
InChIKeyMOGIVGLPQBTBRW-UHFFFAOYSA-N
MW601.80 g/mol
LogP3.90
Rot. Bonds14

About 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[4-methoxy-3-[(4-pentylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide

2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[4-methoxy-3-[(4-pentylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 168859172) has the molecular formula C29H39N5O5S2 and a molecular weight of 601.80 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[4-methoxy-3-[(4-pentylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[4-methoxy-3-[(4-pentylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide
PubChem CID168859172
Molecular FormulaC29H39N5O5S2
Molecular Weight601.80 g/mol
Exact Mass601.24
IUPAC Name2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[4-methoxy-3-[(4-pentylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide
SMILESCCCCCc1ccc(S(=O)(=O)Nc2cc(-c3csc(NC(=O)CN4CCN(CCO)CC4)n3)ccc2OC)cc1
InChIInChI=1S/C29H39N5O5S2/c1-3-4-5-6-22-7-10-24(11-8-22)41(37,38)32-25-19-23(9-12-27(25)39-2)26-21-40-29(30-26)31-28(36)20-34-15-13-33(14-16-34)17-18-35/h7-12,19,21,32,35H,3-6,13-18,20H2,1-2H3,(H,30,31,36)
InChIKeyMOGIVGLPQBTBRW-UHFFFAOYSA-N
XLogP3.90
TPSA124.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.80
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methoxyphenyl]-1,3-thiazol-2-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
CID 155927129
6-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[3-[(4-pentylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]hexanamide
CID 168859169
6-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[3-[(4-pentylphenyl)sulfamoyl]phenyl]-1,3-thiazol-2-yl]hexanamide
CID 176652779
2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[3-[(4-pentylphenyl)sulfanylamino]phenyl]-1,3-thiazol-2-yl]acetamide
CID 168950436
N-[4-(5-hexyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide
CID 59421414
3-[4-(tert-butylsulfamoyl)phenyl]-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]propanamide
CID 100796451
N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]-4-(2-methoxyethoxy)phenyl]-1,3-thiazol-2-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
CID 168950495
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 22197615
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(4-propylphenoxy)acetamide
CID 19178451
2-[2-(azepan-1-yl)ethylsulfanyl]-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 134065017
N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-3-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]propanamide
CID 100796397
2-[(4-hexylphenyl)sulfonylamino]-4,5-dimethoxybenzoic acid
CID 84552363

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[4-methoxy-3-[(4-pentylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[4-methoxy-3-[(4-pentylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide (CID 168859172) is 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[4-methoxy-3-[(4-pentylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[4-methoxy-3-[(4-pentylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[4-methoxy-3-[(4-pentylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide is CCCCCc1ccc(S(=O)(=O)Nc2cc(-c3csc(NC(=O)CN4CCN(CCO)CC4)n3)ccc2OC)cc1.
What is the InChIKey of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[4-methoxy-3-[(4-pentylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is MOGIVGLPQBTBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O5S2/c1-3-4-5-6-22-7-10-24(11-8-22)41(37,38)32-25-19-23(9-12-27(25)39-2)26-21-40-29(30-26)31-28(36)20-34-15-13-33(14-16-34)17-18-35/h7-12,19,21,32,35H,3-6,13-18,20H2,1-2H3,(H,30,31,36).
What are the key properties of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[4-methoxy-3-[(4-pentylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide?
2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[4-methoxy-3-[(4-pentylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 601.80 g/mol, XLogP of 3.90, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[4-methoxy-3-[(4-pentylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 168859172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).