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

C22H17N5O3S — CID 167101683

IUPAC[2-[4-(2-cyanophenyl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate
SMILESC#Cc1nc(NC(=O)NC(COC(N)=O)c2ccc(-c3ccccc3C#N)cc2)cs1
InChIInChI=1S/C22H17N5O3S/c1-2-20-26-19(13-31-20)27-22(29)25-18(12-30-21(24)28)15-9-7-14(8-10-15)17-6-4-3-5-16(17)11-23/h1,3-10,13,18H,12H2,(H2,24,28)(H2,25,27,29)
InChIKeyVSVWOWIAMIVPBF-UHFFFAOYSA-N
MW431.48 g/mol
LogP3.62
Rot. Bonds6

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

[2-[4-(2-cyanophenyl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate (PubChem CID 167101683) has the molecular formula C22H17N5O3S and a molecular weight of 431.48 g/mol. Its IUPAC name is [2-[4-(2-cyanophenyl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate.

Molecular Properties

Compound Name[2-[4-(2-cyanophenyl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate
PubChem CID167101683
Molecular FormulaC22H17N5O3S
Molecular Weight431.48 g/mol
Exact Mass431.11
IUPAC Name[2-[4-(2-cyanophenyl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate
SMILESC#Cc1nc(NC(=O)NC(COC(N)=O)c2ccc(-c3ccccc3C#N)cc2)cs1
InChIInChI=1S/C22H17N5O3S/c1-2-20-26-19(13-31-20)27-22(29)25-18(12-30-21(24)28)15-9-7-14(8-10-15)17-6-4-3-5-16(17)11-23/h1,3-10,13,18H,12H2,(H2,24,28)(H2,25,27,29)
InChIKeyVSVWOWIAMIVPBF-UHFFFAOYSA-N
XLogP3.62
TPSA130.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 53.62
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
[(2R)-2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate
CID 167101600
[2-[4-[2-(1-Cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate
CID 167101677
1-[(1R)-1-[4-(2-cyanophenyl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101742
2-[4-[1-[(2-Ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-hydroxyethyl]phenyl]-6-(methylamino)benzenecarboximidoyl cyanide
CID 167101746
1-[(1R)-1-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101749
1-[1-[4-[3-(1-Cyanocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101752
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-(1-methylpiperidin-3-yl)phenyl]ethyl]urea
CID 167101776

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-cyanophenyl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate?
The IUPAC name of [2-[4-(2-cyanophenyl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate (CID 167101683) is [2-[4-(2-cyanophenyl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate.
What is the SMILES notation for [2-[4-(2-cyanophenyl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate?
The canonical SMILES for [2-[4-(2-cyanophenyl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate is C#Cc1nc(NC(=O)NC(COC(N)=O)c2ccc(-c3ccccc3C#N)cc2)cs1.
What is the InChIKey of [2-[4-(2-cyanophenyl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate?
The InChIKey is VSVWOWIAMIVPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O3S/c1-2-20-26-19(13-31-20)27-22(29)25-18(12-30-21(24)28)15-9-7-14(8-10-15)17-6-4-3-5-16(17)11-23/h1,3-10,13,18H,12H2,(H2,24,28)(H2,25,27,29).
What are the key properties of [2-[4-(2-cyanophenyl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate?
[2-[4-(2-cyanophenyl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate has a molecular weight of 431.48 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-cyanophenyl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate is sourced from PubChem (CID 167101683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).