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

C25H21N5O3S — CID 167101600

IUPAC[(2R)-2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate
SMILESC#Cc1nc(NC(=O)N[C@@H](COC(N)=O)c2ccc(-c3cccc(C4(C#N)CC4)c3)cc2)cs1
InChIInChI=1S/C25H21N5O3S/c1-2-22-29-21(14-34-22)30-24(32)28-20(13-33-23(27)31)17-8-6-16(7-9-17)18-4-3-5-19(12-18)25(15-26)10-11-25/h1,3-9,12,14,20H,10-11,13H2,(H2,27,31)(H2,28,30,32)/t20-/m0/s1
InChIKeyBEFCAGLQZAPKHM-FQEVSTJZSA-N
MW471.54 g/mol
LogP4.30
Rot. Bonds7

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

[(2R)-2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate (PubChem CID 167101600) has the molecular formula C25H21N5O3S and a molecular weight of 471.54 g/mol. Its IUPAC name is [(2R)-2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate.

Molecular Properties

Compound Name[(2R)-2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate
PubChem CID167101600
Molecular FormulaC25H21N5O3S
Molecular Weight471.54 g/mol
Exact Mass471.14
IUPAC Name[(2R)-2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate
SMILESC#Cc1nc(NC(=O)N[C@@H](COC(N)=O)c2ccc(-c3cccc(C4(C#N)CC4)c3)cc2)cs1
InChIInChI=1S/C25H21N5O3S/c1-2-22-29-21(14-34-22)30-24(32)28-20(13-33-23(27)31)17-8-6-16(7-9-17)18-4-3-5-19(12-18)25(15-26)10-11-25/h1,3-9,12,14,20H,10-11,13H2,(H2,27,31)(H2,28,30,32)/t20-/m0/s1
InChIKeyBEFCAGLQZAPKHM-FQEVSTJZSA-N
XLogP4.30
TPSA130.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
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

1-[(1R)-1-[4-[3-(2,2-difluorocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 169223252
1-[1-[4-[3-(2,2-Difluorocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 174219658
1-[1-[2-(2,2-Difluorocyclopropyl)-4-phenylphenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 175604035
1-[(1R)-1-[2-(2,2-difluorocyclopropyl)-4-phenylphenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 175604038
1-[(1R)-1-(4-cyclohexylphenyl)-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 163387835
1-[[4-[3-(1-Cyanocyclopropyl)phenyl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101321
[2-[5-[3-(1-Cyanocyclopropyl)phenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate
CID 167101412
[2-[4-[4-(1-Cyanocyclopropyl)-2-pyridinyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate
CID 167101583
[2-[4-[2-(1-Cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate
CID 167101677
[2-[4-(2-Cyanophenyl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate
CID 167101683
1-[(1R)-1-[4-(2-cyanophenyl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101742
1-[(1R)-1-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101749

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate?
The IUPAC name of [(2R)-2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate (CID 167101600) is [(2R)-2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate.
What is the SMILES notation for [(2R)-2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate?
The canonical SMILES for [(2R)-2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate is C#Cc1nc(NC(=O)N[C@@H](COC(N)=O)c2ccc(-c3cccc(C4(C#N)CC4)c3)cc2)cs1.
What is the InChIKey of [(2R)-2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate?
The InChIKey is BEFCAGLQZAPKHM-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H21N5O3S/c1-2-22-29-21(14-34-22)30-24(32)28-20(13-33-23(27)31)17-8-6-16(7-9-17)18-4-3-5-19(12-18)25(15-26)10-11-25/h1,3-9,12,14,20H,10-11,13H2,(H2,27,31)(H2,28,30,32)/t20-/m0/s1.
What are the key properties of [(2R)-2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate?
[(2R)-2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate has a molecular weight of 471.54 g/mol, XLogP of 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate is sourced from PubChem (CID 167101600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).