[(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinolin-8-ylphenyl)ethyl] carbamate

C24H19N5O3S — CID 171401022

IUPAC[(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinolin-8-ylphenyl)ethyl] carbamate
SMILESC#Cc1nc(NC(=O)N[C@@H](COC(N)=O)c2ccc(-c3cccc4cccnc34)cc2)cs1
InChIInChI=1S/C24H19N5O3S/c1-2-21-28-20(14-33-21)29-24(31)27-19(13-32-23(25)30)16-10-8-15(9-11-16)18-7-3-5-17-6-4-12-26-22(17)18/h1,3-12,14,19H,13H2,(H2,25,30)(H2,27,29,31)/t19-/m0/s1
InChIKeySJABYGDXOYMNPQ-IBGZPJMESA-N
MW457.52 g/mol
LogP4.30
Rot. Bonds6

About [(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinolin-8-ylphenyl)ethyl] carbamate

[(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinolin-8-ylphenyl)ethyl] carbamate (PubChem CID 171401022) has the molecular formula C24H19N5O3S and a molecular weight of 457.52 g/mol. Its IUPAC name is [(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinolin-8-ylphenyl)ethyl] carbamate.

Molecular Properties

Compound Name[(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinolin-8-ylphenyl)ethyl] carbamate
PubChem CID171401022
Molecular FormulaC24H19N5O3S
Molecular Weight457.52 g/mol
Exact Mass457.12
IUPAC Name[(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinolin-8-ylphenyl)ethyl] carbamate
SMILESC#Cc1nc(NC(=O)N[C@@H](COC(N)=O)c2ccc(-c3cccc4cccnc34)cc2)cs1
InChIInChI=1S/C24H19N5O3S/c1-2-21-28-20(14-33-21)29-24(31)27-19(13-32-23(25)30)16-10-8-15(9-11-16)18-7-3-5-17-6-4-12-26-22(17)18/h1,3-12,14,19H,13H2,(H2,25,30)(H2,27,29,31)/t19-/m0/s1
InChIKeySJABYGDXOYMNPQ-IBGZPJMESA-N
XLogP4.30
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinazolin-8-ylphenyl)ethyl] carbamate
CID 171400983
ethyl N-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-(4-quinolin-8-ylphenyl)carbamate
CID 175604052
1-[1-[4-[2-(1-cyanocyclopropyl)-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 174219626
[(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-[5-[3-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]ethyl] carbamate
CID 171401026
(2R)-2-[4-(1,3-benzothiazol-7-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]acetamide
CID 169223167
ethyl N-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-(4-quinoxalin-5-ylphenyl)carbamate
CID 175603969
[(2R)-2-[(5-ethynyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-2-[4-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]ethyl] carbamate
CID 171401000
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-(4-morpholin-4-ylphenyl)ethyl]urea
CID 169223210
1-[(1R)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-3-quinolin-8-ylurea
CID 95285871
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(1-methylpiperidin-3-yl)phenyl]ethyl]urea
CID 174219660
2-[phenyl-(4-quinolin-8-ylphenyl)methoxy]pentanamide
CID 69472546
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[2-(2-hydroxyethoxy)-4-oxo-3H-quinazolin-5-yl]phenyl]methyl]urea
CID 167101369

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinolin-8-ylphenyl)ethyl] carbamate?
The IUPAC name of [(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinolin-8-ylphenyl)ethyl] carbamate (CID 171401022) is [(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinolin-8-ylphenyl)ethyl] carbamate.
What is the SMILES notation for [(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinolin-8-ylphenyl)ethyl] carbamate?
The canonical SMILES for [(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinolin-8-ylphenyl)ethyl] carbamate is C#Cc1nc(NC(=O)N[C@@H](COC(N)=O)c2ccc(-c3cccc4cccnc34)cc2)cs1.
What is the InChIKey of [(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinolin-8-ylphenyl)ethyl] carbamate?
The InChIKey is SJABYGDXOYMNPQ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H19N5O3S/c1-2-21-28-20(14-33-21)29-24(31)27-19(13-32-23(25)30)16-10-8-15(9-11-16)18-7-3-5-17-6-4-12-26-22(17)18/h1,3-12,14,19H,13H2,(H2,25,30)(H2,27,29,31)/t19-/m0/s1.
What are the key properties of [(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinolin-8-ylphenyl)ethyl] carbamate?
[(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinolin-8-ylphenyl)ethyl] carbamate has a molecular weight of 457.52 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinolin-8-ylphenyl)ethyl] carbamate is sourced from PubChem (CID 171401022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).