[2-[5-[3-(1-cyanocyclopropyl)phenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate

C24H20N6O3S — CID 167101412

IUPAC[2-[5-[3-(1-cyanocyclopropyl)phenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate
SMILESC#Cc1nc(NC(=O)NC(COC(N)=O)c2ccc(-c3cccc(C4(C#N)CC4)c3)cn2)cs1
InChIInChI=1S/C24H20N6O3S/c1-2-21-29-20(13-34-21)30-23(32)28-19(12-33-22(26)31)18-7-6-16(11-27-18)15-4-3-5-17(10-15)24(14-25)8-9-24/h1,3-7,10-11,13,19H,8-9,12H2,(H2,26,31)(H2,28,30,32)
InChIKeyPALZXLKQCFBZEC-UHFFFAOYSA-N
MW472.53 g/mol
LogP3.70
Rot. Bonds7

About [2-[5-[3-(1-cyanocyclopropyl)phenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate

[2-[5-[3-(1-cyanocyclopropyl)phenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate (PubChem CID 167101412) has the molecular formula C24H20N6O3S and a molecular weight of 472.53 g/mol. Its IUPAC name is [2-[5-[3-(1-cyanocyclopropyl)phenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate.

Molecular Properties

Compound Name[2-[5-[3-(1-cyanocyclopropyl)phenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate
PubChem CID167101412
Molecular FormulaC24H20N6O3S
Molecular Weight472.53 g/mol
Exact Mass472.13
IUPAC Name[2-[5-[3-(1-cyanocyclopropyl)phenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate
SMILESC#Cc1nc(NC(=O)NC(COC(N)=O)c2ccc(-c3cccc(C4(C#N)CC4)c3)cn2)cs1
InChIInChI=1S/C24H20N6O3S/c1-2-21-29-20(13-34-21)30-23(32)28-19(12-33-22(26)31)18-7-6-16(11-27-18)15-4-3-5-17(10-15)24(14-25)8-9-24/h1,3-7,10-11,13,19H,8-9,12H2,(H2,26,31)(H2,28,30,32)
InChIKeyPALZXLKQCFBZEC-UHFFFAOYSA-N
XLogP3.70
TPSA143.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 53.70
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

1-[(1S)-2-methoxy-1-phenylethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
CID 87406371
1-[(1R)-2-methoxy-1-phenylethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
CID 87406217
[2-[5-[2-(2,2-Difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate
CID 167101580
[2-[5-[2-(2,2-Difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]ethyl] carbamate
CID 167101679
1-[1-[4-[2-(1-Cyanocyclopropyl)-5-fluoro-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101688
[2-[5-[2-(1-Cyanocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate
CID 167101765
1-[1-[5-[2-(2,2-Difluorocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101842
1-[1-[5-[2-(1-Cyanocyclopropyl)-4,6-difluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101865
1-[(1R)-1-[5-[2-(1-cyanocyclopropyl)-5-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 169223090
1-[(1R)-1-[5-[2-(1-cyanocyclopropyl)-6-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 169223105
1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 169223125
1-[(1R)-1-[4-[2-(1-cyanocyclopropyl)-3-pyridinyl]-3-fluorophenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 169223132

Frequently Asked Questions

What is the IUPAC name of [2-[5-[3-(1-cyanocyclopropyl)phenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate?
The IUPAC name of [2-[5-[3-(1-cyanocyclopropyl)phenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate (CID 167101412) is [2-[5-[3-(1-cyanocyclopropyl)phenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate.
What is the SMILES notation for [2-[5-[3-(1-cyanocyclopropyl)phenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate?
The canonical SMILES for [2-[5-[3-(1-cyanocyclopropyl)phenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate is C#Cc1nc(NC(=O)NC(COC(N)=O)c2ccc(-c3cccc(C4(C#N)CC4)c3)cn2)cs1.
What is the InChIKey of [2-[5-[3-(1-cyanocyclopropyl)phenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate?
The InChIKey is PALZXLKQCFBZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O3S/c1-2-21-29-20(13-34-21)30-23(32)28-19(12-33-22(26)31)18-7-6-16(11-27-18)15-4-3-5-17(10-15)24(14-25)8-9-24/h1,3-7,10-11,13,19H,8-9,12H2,(H2,26,31)(H2,28,30,32).
What are the key properties of [2-[5-[3-(1-cyanocyclopropyl)phenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate?
[2-[5-[3-(1-cyanocyclopropyl)phenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate has a molecular weight of 472.53 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[3-(1-cyanocyclopropyl)phenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate is sourced from PubChem (CID 167101412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).