N-[4-[2-[4-[2-[amino(carbamoyl)amino]ethyl]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide

C16H21N5O2S — CID 87182634

IUPACN-[4-[2-[4-[2-[amino(carbamoyl)amino]ethyl]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(CCc2ccc(CCN(N)C(N)=O)cc2)cs1
InChIInChI=1S/C16H21N5O2S/c1-11(22)19-16-20-14(10-24-16)7-6-12-2-4-13(5-3-12)8-9-21(18)15(17)23/h2-5,10H,6-9,18H2,1H3,(H2,17,23)(H,19,20,22)
InChIKeyCKKJSYKUGHNWBH-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.68
Rot. Bonds7

About N-[4-[2-[4-[2-[amino(carbamoyl)amino]ethyl]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide

N-[4-[2-[4-[2-[amino(carbamoyl)amino]ethyl]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 87182634) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-[4-[2-[4-[2-[amino(carbamoyl)amino]ethyl]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[4-[2-[amino(carbamoyl)amino]ethyl]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
PubChem CID87182634
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC NameN-[4-[2-[4-[2-[amino(carbamoyl)amino]ethyl]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(CCc2ccc(CCN(N)C(N)=O)cc2)cs1
InChIInChI=1S/C16H21N5O2S/c1-11(22)19-16-20-14(10-24-16)7-6-12-2-4-13(5-3-12)8-9-21(18)15(17)23/h2-5,10H,6-9,18H2,1H3,(H2,17,23)(H,19,20,22)
InChIKeyCKKJSYKUGHNWBH-UHFFFAOYSA-N
XLogP1.68
TPSA114.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

O-methyl N-[2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]ethyl]-N-aminocarbamothioate;hydroiodide
CID 87596945
N-[4-[2-[4-[[amino(dimethylamino)methylidene]amino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 71525142
N-[4-[2-[4-(2,2,3,4,4-pentamethylpentan-3-yl)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 173162018
N-[4-[2-[4-[(2-amino-2-hydrazinylideneethyl)amino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 173210099
N-[4-[2-[4-(2-hydrazinylideneethylamino)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 87797084
N-[4-[2-[4-[2-(diaminomethylideneamino)ethylamino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 59004582
[[2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]ethyl-(2,2-dimethoxyethyl)amino]-(carboxyamino)methyl]carbamic acid
CID 87741931
2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]-N-(1H-imidazol-2-yl)acetamide
CID 59650859
N-[4-[2-[4-[2-(aminohydrazinylidene)ethylamino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 87985696
N-[4-(2-thiophen-2-ylethyl)-1,3-thiazol-2-yl]acetamide
CID 154216694
2-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]ethyl carbamate
CID 87791564
N-[4-[2-[4-[(3-aminopyrrolidin-1-yl)methyl]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide;dihydrochloride
CID 87743575

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[2-[amino(carbamoyl)amino]ethyl]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[4-[2-[4-[2-[amino(carbamoyl)amino]ethyl]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide (CID 87182634) is N-[4-[2-[4-[2-[amino(carbamoyl)amino]ethyl]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[2-[4-[2-[amino(carbamoyl)amino]ethyl]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[2-[4-[2-[amino(carbamoyl)amino]ethyl]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(CCc2ccc(CCN(N)C(N)=O)cc2)cs1.
What is the InChIKey of N-[4-[2-[4-[2-[amino(carbamoyl)amino]ethyl]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is CKKJSYKUGHNWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-11(22)19-16-20-14(10-24-16)7-6-12-2-4-13(5-3-12)8-9-21(18)15(17)23/h2-5,10H,6-9,18H2,1H3,(H2,17,23)(H,19,20,22).
What are the key properties of N-[4-[2-[4-[2-[amino(carbamoyl)amino]ethyl]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide?
N-[4-[2-[4-[2-[amino(carbamoyl)amino]ethyl]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 347.44 g/mol, XLogP of 1.68, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[2-[amino(carbamoyl)amino]ethyl]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 87182634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).