[4-[2-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl] sulfamate

C28H25N5O4S3 — CID 174573663

IUPAC[4-[2-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl] sulfamate
SMILESCC(=O)Nc1ccc(-c2csc(NC(Cc3ccc(OS(N)(=O)=O)cc3)c3csc(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C28H25N5O4S3/c1-18(34)30-22-11-9-20(10-12-22)25-16-39-28(33-25)32-24(15-19-7-13-23(14-8-19)37-40(29,35)36)26-17-38-27(31-26)21-5-3-2-4-6-21/h2-14,16-17,24H,15H2,1H3,(H,30,34)(H,32,33)(H2,29,35,36)
InChIKeyZUJSSXYUWNWSES-UHFFFAOYSA-N
MW591.74 g/mol
LogP5.87
Rot. Bonds10

About [4-[2-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl] sulfamate

[4-[2-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl] sulfamate (PubChem CID 174573663) has the molecular formula C28H25N5O4S3 and a molecular weight of 591.74 g/mol. Its IUPAC name is [4-[2-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[2-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl] sulfamate
PubChem CID174573663
Molecular FormulaC28H25N5O4S3
Molecular Weight591.74 g/mol
Exact Mass591.11
IUPAC Name[4-[2-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl] sulfamate
SMILESCC(=O)Nc1ccc(-c2csc(NC(Cc3ccc(OS(N)(=O)=O)cc3)c3csc(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C28H25N5O4S3/c1-18(34)30-22-11-9-20(10-12-22)25-16-39-28(33-25)32-24(15-19-7-13-23(14-8-19)37-40(29,35)36)26-17-38-27(31-26)21-5-3-2-4-6-21/h2-14,16-17,24H,15H2,1H3,(H,30,34)(H,32,33)(H2,29,35,36)
InChIKeyZUJSSXYUWNWSES-UHFFFAOYSA-N
XLogP5.87
TPSA136.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.74
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-(4-methoxyphenyl)-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 2978424
(2S)-3-phenyl-2-[[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]carbamoylamino]propanoic acid
CID 58874688
N-[4-[2-[[(1R)-1-phenylethyl]amino]-1,3-thiazol-4-yl]phenyl]acetamide
CID 2560713
methyl (2S)-3-(4-hydroxyphenyl)-2-[(4-phenyl-1,3-thiazol-2-yl)amino]propanoate
CID 86606580
[4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
CID 57497740
[4-[(2S)-2-[[4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
CID 58416266
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-2-phenylmethoxypropanamide
CID 46436013
4-acetamido-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]benzamide
CID 2463728
N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-2-(4-propan-2-ylphenoxy)propanamide
CID 108751483
3-phenyl-2-[[4-(4-phenylmethoxyphenyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 58629361
[4-[(2S)-2-[(4-methyl-1λ3-ioda-2-thia-5-azacyclopenta-3,5-dien-3-yl)amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
CID 152946099
N-[4-[2-(3-acetamidophenyl)-1,3-thiazol-4-yl]phenyl]propanamide
CID 122159689

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl] sulfamate?
The IUPAC name of [4-[2-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl] sulfamate (CID 174573663) is [4-[2-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl] sulfamate.
What is the SMILES notation for [4-[2-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl] sulfamate?
The canonical SMILES for [4-[2-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl] sulfamate is CC(=O)Nc1ccc(-c2csc(NC(Cc3ccc(OS(N)(=O)=O)cc3)c3csc(-c4ccccc4)n3)n2)cc1.
What is the InChIKey of [4-[2-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl] sulfamate?
The InChIKey is ZUJSSXYUWNWSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O4S3/c1-18(34)30-22-11-9-20(10-12-22)25-16-39-28(33-25)32-24(15-19-7-13-23(14-8-19)37-40(29,35)36)26-17-38-27(31-26)21-5-3-2-4-6-21/h2-14,16-17,24H,15H2,1H3,(H,30,34)(H,32,33)(H2,29,35,36).
What are the key properties of [4-[2-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl] sulfamate?
[4-[2-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl] sulfamate has a molecular weight of 591.74 g/mol, XLogP of 5.87, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl] sulfamate is sourced from PubChem (CID 174573663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).