N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methoxyphenyl]-1,3-thiazol-2-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide

C30H36N6O5S2 — CID 155927129

IUPACN-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methoxyphenyl]-1,3-thiazol-2-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
SMILESCOc1ccc(-c2csc(NC(=O)CN3CCN(CCO)CC3)n2)cc1NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIInChI=1S/C30H36N6O5S2/c1-34(2)26-8-4-7-23-22(26)6-5-9-28(23)43(39,40)33-24-18-21(10-11-27(24)41-3)25-20-42-30(31-25)32-29(38)19-36-14-12-35(13-15-36)16-17-37/h4-11,18,20,33,37H,12-17,19H2,1-3H3,(H,31,32,38)
InChIKeyOEMGKSOONBWMTF-UHFFFAOYSA-N
MW624.79 g/mol
LogP3.39
Rot. Bonds11

About N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methoxyphenyl]-1,3-thiazol-2-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide

N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methoxyphenyl]-1,3-thiazol-2-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide (PubChem CID 155927129) has the molecular formula C30H36N6O5S2 and a molecular weight of 624.79 g/mol. Its IUPAC name is N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methoxyphenyl]-1,3-thiazol-2-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methoxyphenyl]-1,3-thiazol-2-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
PubChem CID155927129
Molecular FormulaC30H36N6O5S2
Molecular Weight624.79 g/mol
Exact Mass624.22
IUPAC NameN-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methoxyphenyl]-1,3-thiazol-2-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
SMILESCOc1ccc(-c2csc(NC(=O)CN3CCN(CCO)CC3)n2)cc1NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIInChI=1S/C30H36N6O5S2/c1-34(2)26-8-4-7-23-22(26)6-5-9-28(23)43(39,40)33-24-18-21(10-11-27(24)41-3)25-20-42-30(31-25)32-29(38)19-36-14-12-35(13-15-36)16-17-37/h4-11,18,20,33,37H,12-17,19H2,1-3H3,(H,31,32,38)
InChIKeyOEMGKSOONBWMTF-UHFFFAOYSA-N
XLogP3.39
TPSA127.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.79
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

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
2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[4-methoxy-3-[(4-pentylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide
CID 168859172
N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]-2-(2-hydroxyethylamino)acetamide
CID 168950503
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 22197615
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetamide
CID 22195094
2-(4-benzylpiperazin-1-yl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 22198175
2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[3-[(4-pentylphenyl)sulfanylamino]phenyl]-1,3-thiazol-2-yl]acetamide
CID 168950436
2-[2-(azepan-1-yl)ethylsulfanyl]-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 134065017
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
N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 1391807
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 22197069

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methoxyphenyl]-1,3-thiazol-2-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide?
The IUPAC name of 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) is N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methoxyphenyl]-1,3-thiazol-2-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methoxyphenyl]-1,3-thiazol-2-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methoxyphenyl]-1,3-thiazol-2-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide is COc1ccc(-c2csc(NC(=O)CN3CCN(CCO)CC3)n2)cc1NS(=O)(=O)c1cccc2c(N(C)C)cccc12.
What is the InChIKey of N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methoxyphenyl]-1,3-thiazol-2-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide?
The InChIKey is OEMGKSOONBWMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O5S2/c1-34(2)26-8-4-7-23-22(26)6-5-9-28(23)43(39,40)33-24-18-21(10-11-27(24)41-3)25-20-42-30(31-25)32-29(38)19-36-14-12-35(13-15-36)16-17-37/h4-11,18,20,33,37H,12-17,19H2,1-3H3,(H,31,32,38).
What are the key properties of N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methoxyphenyl]-1,3-thiazol-2-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide?
N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methoxyphenyl]-1,3-thiazol-2-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide has a molecular weight of 624.79 g/mol, XLogP of 3.39, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methoxyphenyl]-1,3-thiazol-2-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 155927129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).