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

C23H18N6O3S — CID 171400983

IUPAC[(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinazolin-8-ylphenyl)ethyl] carbamate
SMILESC#Cc1nc(NC(=O)N[C@@H](COC(N)=O)c2ccc(-c3cccc4cncnc34)cc2)cs1
InChIInChI=1S/C23H18N6O3S/c1-2-20-28-19(12-33-20)29-23(31)27-18(11-32-22(24)30)15-8-6-14(7-9-15)17-5-3-4-16-10-25-13-26-21(16)17/h1,3-10,12-13,18H,11H2,(H2,24,30)(H2,27,29,31)/t18-/m0/s1
InChIKeyHOPORTRJKSQSFV-SFHVURJKSA-N
MW458.50 g/mol
LogP3.69
Rot. Bonds6

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

[(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinazolin-8-ylphenyl)ethyl] carbamate (PubChem CID 171400983) has the molecular formula C23H18N6O3S and a molecular weight of 458.50 g/mol. Its IUPAC name is [(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinazolin-8-ylphenyl)ethyl] carbamate.

Molecular Properties

Compound Name[(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinazolin-8-ylphenyl)ethyl] carbamate
PubChem CID171400983
Molecular FormulaC23H18N6O3S
Molecular Weight458.50 g/mol
Exact Mass458.12
IUPAC Name[(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinazolin-8-ylphenyl)ethyl] carbamate
SMILESC#Cc1nc(NC(=O)N[C@@H](COC(N)=O)c2ccc(-c3cccc4cncnc34)cc2)cs1
InChIInChI=1S/C23H18N6O3S/c1-2-20-28-19(12-33-20)29-23(31)27-18(11-32-22(24)30)15-8-6-14(7-9-15)17-5-3-4-16-10-25-13-26-21(16)17/h1,3-10,12-13,18H,11H2,(H2,24,30)(H2,27,29,31)/t18-/m0/s1
InChIKeyHOPORTRJKSQSFV-SFHVURJKSA-N
XLogP3.69
TPSA132.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-quinolin-8-ylphenyl)ethyl] carbamate
CID 171401022
[(2R)-2-[4-(1,3-benzothiazol-7-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] N-methylcarbamate
CID 171400986
[(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
1-[1-[4-[2-(1-cyanocyclopropyl)-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 174219626
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(2-oxo-1-pyridinyl)phenyl]ethyl]urea
CID 174219610
ethyl N-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-(4-quinolin-8-ylphenyl)carbamate
CID 175604052
1-[1-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101752
[(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-[1-(4-cyclohexylphenyl)-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 174219634
1-[[5-(1,3-benzothiazol-7-yl)-2-pyridinyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 169223231
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]ethyl]urea
CID 169223227

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinazolin-8-ylphenyl)ethyl] carbamate?
The IUPAC name of [(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinazolin-8-ylphenyl)ethyl] carbamate (CID 171400983) is [(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinazolin-8-ylphenyl)ethyl] carbamate.
What is the SMILES notation for [(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinazolin-8-ylphenyl)ethyl] carbamate?
The canonical SMILES for [(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinazolin-8-ylphenyl)ethyl] carbamate is C#Cc1nc(NC(=O)N[C@@H](COC(N)=O)c2ccc(-c3cccc4cncnc34)cc2)cs1.
What is the InChIKey of [(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinazolin-8-ylphenyl)ethyl] carbamate?
The InChIKey is HOPORTRJKSQSFV-SFHVURJKSA-N. The full InChI is InChI=1S/C23H18N6O3S/c1-2-20-28-19(12-33-20)29-23(31)27-18(11-32-22(24)30)15-8-6-14(7-9-15)17-5-3-4-16-10-25-13-26-21(16)17/h1,3-10,12-13,18H,11H2,(H2,24,30)(H2,27,29,31)/t18-/m0/s1.
What are the key properties of [(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinazolin-8-ylphenyl)ethyl] carbamate?
[(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinazolin-8-ylphenyl)ethyl] carbamate has a molecular weight of 458.50 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinazolin-8-ylphenyl)ethyl] carbamate is sourced from PubChem (CID 171400983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).