N-[4-[2-(4-aminophenyl)ethyl]-5-[[4-[3-(dimethylamino)prop-2-enylsulfonyl]phenyl]methyl]-1,3-thiazol-2-yl]acetamide

C25H30N4O3S2 — CID 175253709

IUPACN-[4-[2-(4-aminophenyl)ethyl]-5-[[4-[3-(dimethylamino)prop-2-enylsulfonyl]phenyl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(CCc2ccc(N)cc2)c(Cc2ccc(S(=O)(=O)CC=CN(C)C)cc2)s1
InChIInChI=1S/C25H30N4O3S2/c1-18(30)27-25-28-23(14-9-19-5-10-21(26)11-6-19)24(33-25)17-20-7-12-22(13-8-20)34(31,32)16-4-15-29(2)3/h4-8,10-13,15H,9,14,16-17,26H2,1-3H3,(H,27,28,30)
InChIKeyGOQRXQSIXJXXJF-UHFFFAOYSA-N
MW498.67 g/mol
LogP3.91
Rot. Bonds10

About N-[4-[2-(4-aminophenyl)ethyl]-5-[[4-[3-(dimethylamino)prop-2-enylsulfonyl]phenyl]methyl]-1,3-thiazol-2-yl]acetamide

N-[4-[2-(4-aminophenyl)ethyl]-5-[[4-[3-(dimethylamino)prop-2-enylsulfonyl]phenyl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 175253709) has the molecular formula C25H30N4O3S2 and a molecular weight of 498.67 g/mol. Its IUPAC name is N-[4-[2-(4-aminophenyl)ethyl]-5-[[4-[3-(dimethylamino)prop-2-enylsulfonyl]phenyl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[2-(4-aminophenyl)ethyl]-5-[[4-[3-(dimethylamino)prop-2-enylsulfonyl]phenyl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID175253709
Molecular FormulaC25H30N4O3S2
Molecular Weight498.67 g/mol
Exact Mass498.18
IUPAC NameN-[4-[2-(4-aminophenyl)ethyl]-5-[[4-[3-(dimethylamino)prop-2-enylsulfonyl]phenyl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(CCc2ccc(N)cc2)c(Cc2ccc(S(=O)(=O)CC=CN(C)C)cc2)s1
InChIInChI=1S/C25H30N4O3S2/c1-18(30)27-25-28-23(14-9-19-5-10-21(26)11-6-19)24(33-25)17-20-7-12-22(13-8-20)34(31,32)16-4-15-29(2)3/h4-8,10-13,15H,9,14,16-17,26H2,1-3H3,(H,27,28,30)
InChIKeyGOQRXQSIXJXXJF-UHFFFAOYSA-N
XLogP3.91
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]acetic acid
CID 86616200
[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl] acetate
CID 87845143
N-[4-[2-[4-[(2-amino-2-hydrazinylideneethyl)amino]phenyl]ethyl]-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 154455345
[4-[[2-acetamido-4-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]phenyl]methanesulfinate
CID 174485516
4-[[2-acetamido-4-[2-[4-(hydrazinylmethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N,N-dimethylbenzamide
CID 87985613
O-methyl N-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]iminocarbamothioate;hydroiodide
CID 141229615
N-[5-[(dimethylamino)methyl]-4-[2-[4-(methylamino)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide;methanimidamide
CID 142927507
methyl 4-[[2-acetamido-4-[2-[4-[(diaminomethylideneamino)methyl]phenyl]ethyl]-1,3-thiazol-5-yl]methyl]benzoate
CID 58659607
N-[[2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N-methyl-4-methylsulfonylbenzamide
CID 11706391
[4-[2-[2-acetamido-5-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid
CID 87760285
4-[2-[2-acetamido-5-[(Z,2Z)-2-ethylidene-5-methylsulfonylpent-3-enyl]-1,3-thiazol-4-yl]ethyl]-N-(diaminomethylidene)benzamide
CID 143109745
N-[4-[2-(4-aminophenyl)ethyl]-5-methyl-1,3-thiazol-2-yl]acetamide;N-(6-oxohexyl)formamide;propan-2-amine
CID 143109779

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-aminophenyl)ethyl]-5-[[4-[3-(dimethylamino)prop-2-enylsulfonyl]phenyl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[4-[2-(4-aminophenyl)ethyl]-5-[[4-[3-(dimethylamino)prop-2-enylsulfonyl]phenyl]methyl]-1,3-thiazol-2-yl]acetamide (CID 175253709) is N-[4-[2-(4-aminophenyl)ethyl]-5-[[4-[3-(dimethylamino)prop-2-enylsulfonyl]phenyl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[2-(4-aminophenyl)ethyl]-5-[[4-[3-(dimethylamino)prop-2-enylsulfonyl]phenyl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[2-(4-aminophenyl)ethyl]-5-[[4-[3-(dimethylamino)prop-2-enylsulfonyl]phenyl]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(CCc2ccc(N)cc2)c(Cc2ccc(S(=O)(=O)CC=CN(C)C)cc2)s1.
What is the InChIKey of N-[4-[2-(4-aminophenyl)ethyl]-5-[[4-[3-(dimethylamino)prop-2-enylsulfonyl]phenyl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is GOQRXQSIXJXXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S2/c1-18(30)27-25-28-23(14-9-19-5-10-21(26)11-6-19)24(33-25)17-20-7-12-22(13-8-20)34(31,32)16-4-15-29(2)3/h4-8,10-13,15H,9,14,16-17,26H2,1-3H3,(H,27,28,30).
What are the key properties of N-[4-[2-(4-aminophenyl)ethyl]-5-[[4-[3-(dimethylamino)prop-2-enylsulfonyl]phenyl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[4-[2-(4-aminophenyl)ethyl]-5-[[4-[3-(dimethylamino)prop-2-enylsulfonyl]phenyl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 498.67 g/mol, XLogP of 3.91, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-aminophenyl)ethyl]-5-[[4-[3-(dimethylamino)prop-2-enylsulfonyl]phenyl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 175253709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).