1-[[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea

C23H18N4OS — CID 167101321

IUPAC1-[[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)NCc2ccc(-c3cccc(C4(C#N)CC4)c3)cc2)cs1
InChIInChI=1S/C23H18N4OS/c1-2-21-26-20(14-29-21)27-22(28)25-13-16-6-8-17(9-7-16)18-4-3-5-19(12-18)23(15-24)10-11-23/h1,3-9,12,14H,10-11,13H2,(H2,25,27,28)
InChIKeyQFYBUCPBHVYYBI-UHFFFAOYSA-N
MW398.49 g/mol
LogP4.67
Rot. Bonds5

About 1-[[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea

1-[[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (PubChem CID 167101321) has the molecular formula C23H18N4OS and a molecular weight of 398.49 g/mol. Its IUPAC name is 1-[[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.

Molecular Properties

Compound Name1-[[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
PubChem CID167101321
Molecular FormulaC23H18N4OS
Molecular Weight398.49 g/mol
Exact Mass398.12
IUPAC Name1-[[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)NCc2ccc(-c3cccc(C4(C#N)CC4)c3)cc2)cs1
InChIInChI=1S/C23H18N4OS/c1-2-21-26-20(14-29-21)27-22(28)25-13-16-6-8-17(9-7-16)18-4-3-5-19(12-18)23(15-24)10-11-23/h1,3-9,12,14H,10-11,13H2,(H2,25,27,28)
InChIKeyQFYBUCPBHVYYBI-UHFFFAOYSA-N
XLogP4.67
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Ethynyl-1,3-thiazol-4-yl)-3-[(4-phenylphenyl)methyl]urea
CID 167101317
1-(2-Ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(1-hydroxycyclopropyl)phenyl]phenyl]methyl]urea
CID 167101368
(2R)-2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methylacetamide
CID 167101574
2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methylacetamide
CID 167101576
[(2R)-2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate
CID 167101600
1-[[1-[3-(1-Cyanocyclopropyl)phenyl]piperidin-4-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101602
[2-[4-[2-(1-Cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate
CID 167101677
1-[[4-(1,1-Dioxo-1-benzothiophen-7-yl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101710
1-(2-Ethynyl-1,3-thiazol-4-yl)-3-[[4-(3-pyrrolidin-1-ylphenyl)phenyl]methyl]urea
CID 167101743
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
4-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide
CID 167101762

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The IUPAC name of 1-[[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (CID 167101321) is 1-[[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.
What is the SMILES notation for 1-[[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The canonical SMILES for 1-[[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is C#Cc1nc(NC(=O)NCc2ccc(-c3cccc(C4(C#N)CC4)c3)cc2)cs1.
What is the InChIKey of 1-[[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The InChIKey is QFYBUCPBHVYYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4OS/c1-2-21-26-20(14-29-21)27-22(28)25-13-16-6-8-17(9-7-16)18-4-3-5-19(12-18)23(15-24)10-11-23/h1,3-9,12,14H,10-11,13H2,(H2,25,27,28).
What are the key properties of 1-[[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
1-[[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea has a molecular weight of 398.49 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 167101321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).