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

C23H24N4OS — CID 167101794

IUPAC1-[[4-[3-(1-cyanocyclopropyl)phenyl]cyclohexyl]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/C23H24N4OS/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/h1,3-5,12,14,16-17H,6-11,13H2,(H2,25,27,28)
InChIKeyMUTPCWFDAUZYPK-UHFFFAOYSA-N
MW404.54 g/mol
LogP4.78
Rot. Bonds5

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

1-[[4-[3-(1-cyanocyclopropyl)phenyl]cyclohexyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (PubChem CID 167101794) has the molecular formula C23H24N4OS and a molecular weight of 404.54 g/mol. Its IUPAC name is 1-[[4-[3-(1-cyanocyclopropyl)phenyl]cyclohexyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.

Molecular Properties

Compound Name1-[[4-[3-(1-cyanocyclopropyl)phenyl]cyclohexyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
PubChem CID167101794
Molecular FormulaC23H24N4OS
Molecular Weight404.54 g/mol
Exact Mass404.17
IUPAC Name1-[[4-[3-(1-cyanocyclopropyl)phenyl]cyclohexyl]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/C23H24N4OS/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/h1,3-5,12,14,16-17H,6-11,13H2,(H2,25,27,28)
InChIKeyMUTPCWFDAUZYPK-UHFFFAOYSA-N
XLogP4.78
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 54.78
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-[[4-[3-(1-Cyanocyclopropyl)phenyl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101321
(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
1-[[1-[3-(1-Cyanocyclopropyl)phenyl]piperidin-4-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101602
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
1-[[4-[3-(1-Cyanocyclopropyl)phenyl]cyclohex-3-en-1-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101795
1-[2-[4-(2-Cyanophenyl)piperidin-1-yl]-2-oxoethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101860
(2R)-2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]acetamide
CID 169223104
1-[[4-(2-Cyanophenyl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 169223202

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-(1-cyanocyclopropyl)phenyl]cyclohexyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The IUPAC name of 1-[[4-[3-(1-cyanocyclopropyl)phenyl]cyclohexyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (CID 167101794) is 1-[[4-[3-(1-cyanocyclopropyl)phenyl]cyclohexyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.
What is the SMILES notation for 1-[[4-[3-(1-cyanocyclopropyl)phenyl]cyclohexyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The canonical SMILES for 1-[[4-[3-(1-cyanocyclopropyl)phenyl]cyclohexyl]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]cyclohexyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The InChIKey is MUTPCWFDAUZYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4OS/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/h1,3-5,12,14,16-17H,6-11,13H2,(H2,25,27,28).
What are the key properties of 1-[[4-[3-(1-cyanocyclopropyl)phenyl]cyclohexyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
1-[[4-[3-(1-cyanocyclopropyl)phenyl]cyclohexyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea has a molecular weight of 404.54 g/mol, XLogP of 4.78, 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]cyclohexyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 167101794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).