2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl-pent-4-enylcarbamic acid

C19H24N4O3S — CID 167005217

IUPAC2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl-pent-4-enylcarbamic acid
SMILESC=CCCCN(CCc1ccc(NC(=O)Cc2csc(N)n2)cc1)C(=O)O
InChIInChI=1S/C19H24N4O3S/c1-2-3-4-10-23(19(25)26)11-9-14-5-7-15(8-6-14)21-17(24)12-16-13-27-18(20)22-16/h2,5-8,13H,1,3-4,9-12H2,(H2,20,22)(H,21,24)(H,25,26)
InChIKeyNFGMGCCQPGJZRW-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.40
Rot. Bonds10

About 2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl-pent-4-enylcarbamic acid

2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl-pent-4-enylcarbamic acid (PubChem CID 167005217) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is 2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl-pent-4-enylcarbamic acid.

Molecular Properties

Compound Name2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl-pent-4-enylcarbamic acid
PubChem CID167005217
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Name2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl-pent-4-enylcarbamic acid
SMILESC=CCCCN(CCc1ccc(NC(=O)Cc2csc(N)n2)cc1)C(=O)O
InChIInChI=1S/C19H24N4O3S/c1-2-3-4-10-23(19(25)26)11-9-14-5-7-15(8-6-14)21-17(24)12-16-13-27-18(20)22-16/h2,5-8,13H,1,3-4,9-12H2,(H2,20,22)(H,21,24)(H,25,26)
InChIKeyNFGMGCCQPGJZRW-UHFFFAOYSA-N
XLogP3.40
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-[acetyl-(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-2-(2-amino-1,3-thiazol-4-yl)acetamide
CID 175404239
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[4-[2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]-[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]anilino]-2-oxoethyl]-1,3-thiazol-2-yl]acetamide
CID 125292950
2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]acetamide
CID 62798897
2-(2-amino-1,3-thiazol-4-yl)-N-[4-(3-methylbutyl)phenyl]acetamide
CID 167218752
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[(5S)-4,4-dideuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide
CID 58214057
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[4-hydroxybutyl-(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide
CID 123604327
2-(2-amino-1,3-thiazol-4-yl)-N-(4-iodophenyl)acetamide
CID 12686359
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;dihydrochloride
CID 140665357
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide;ethane
CID 144990968
2-(2-amino-1,3-thiazol-4-yl)-N-pyridin-4-ylacetamide
CID 62795383
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[(5S)-2,2,4,4,5-pentadeuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide
CID 58213889
(2R,3R,4R,5S,6R)-6-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl-phenacylcarbamoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 125404591

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl-pent-4-enylcarbamic acid?
The IUPAC name of 2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl-pent-4-enylcarbamic acid (CID 167005217) is 2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl-pent-4-enylcarbamic acid.
What is the SMILES notation for 2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl-pent-4-enylcarbamic acid?
The canonical SMILES for 2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl-pent-4-enylcarbamic acid is C=CCCCN(CCc1ccc(NC(=O)Cc2csc(N)n2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl-pent-4-enylcarbamic acid?
The InChIKey is NFGMGCCQPGJZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-2-3-4-10-23(19(25)26)11-9-14-5-7-15(8-6-14)21-17(24)12-16-13-27-18(20)22-16/h2,5-8,13H,1,3-4,9-12H2,(H2,20,22)(H,21,24)(H,25,26).
What are the key properties of 2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl-pent-4-enylcarbamic acid?
2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl-pent-4-enylcarbamic acid has a molecular weight of 388.49 g/mol, XLogP of 3.40, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl-pent-4-enylcarbamic acid is sourced from PubChem (CID 167005217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).