1-(4-cyanophenyl)-3-[[3-(2-pyridin-3-ylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea

C21H14N6OS — CID 155525624

IUPAC1-(4-cyanophenyl)-3-[[3-(2-pyridin-3-ylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea
SMILESN#Cc1ccc(NC(=O)NCc2cnc3scc(C#Cc4cccnc4)n23)cc1
InChIInChI=1S/C21H14N6OS/c22-10-15-3-6-17(7-4-15)26-20(28)24-12-19-13-25-21-27(19)18(14-29-21)8-5-16-2-1-9-23-11-16/h1-4,6-7,9,11,13-14H,12H2,(H2,24,26,28)
InChIKeySGCMTPIMULNSSI-UHFFFAOYSA-N
MW398.45 g/mol
LogP3.38
Rot. Bonds3

About 1-(4-cyanophenyl)-3-[[3-(2-pyridin-3-ylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea

1-(4-cyanophenyl)-3-[[3-(2-pyridin-3-ylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea (PubChem CID 155525624) has the molecular formula C21H14N6OS and a molecular weight of 398.45 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-[[3-(2-pyridin-3-ylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-[[3-(2-pyridin-3-ylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea
PubChem CID155525624
Molecular FormulaC21H14N6OS
Molecular Weight398.45 g/mol
Exact Mass398.09
IUPAC Name1-(4-cyanophenyl)-3-[[3-(2-pyridin-3-ylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea
SMILESN#Cc1ccc(NC(=O)NCc2cnc3scc(C#Cc4cccnc4)n23)cc1
InChIInChI=1S/C21H14N6OS/c22-10-15-3-6-17(7-4-15)26-20(28)24-12-19-13-25-21-27(19)18(14-29-21)8-5-16-2-1-9-23-11-16/h1-4,6-7,9,11,13-14H,12H2,(H2,24,26,28)
InChIKeySGCMTPIMULNSSI-UHFFFAOYSA-N
XLogP3.38
TPSA95.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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1-(4-Cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea
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1-(4-Cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea
CID 146018671
4-[2-(6-Phenylimidazo[2,1-b][1,3]thiazol-5-yl)vinyl]-2-pyrimidinamine
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4-(2-methylimidazo[1,2-a]pyridin-3-yl)-N-(4-methylphenyl)-1,3-thiazol-2-amine dihydrobromide
CID 11958912
1-[2-[1-(2,2-Difluoroethyl)imidazol-4-yl]ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea
CID 49846135
CID 49847093
CID 49847093
N-(4-cyanophenyl)-2-(2-thiazol-4-ylbenzimidazol-1-yl)acetamide
CID 57401823
3-{[3-(4-Bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1-(4-cyanophenyl)urea
CID 118716441
4-(2-methylimidazo[1,2-a]pyrimidin-3-yl)-N-(3-methylphenyl)-1,3-thiazol-2-amine
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4-{Imidazo[2,1-b][1,3]thiazol-6-yl}aniline
CID 877648

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-[[3-(2-pyridin-3-ylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea?
The IUPAC name of 1-(4-cyanophenyl)-3-[[3-(2-pyridin-3-ylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea (CID 155525624) is 1-(4-cyanophenyl)-3-[[3-(2-pyridin-3-ylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-[[3-(2-pyridin-3-ylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea?
The canonical SMILES for 1-(4-cyanophenyl)-3-[[3-(2-pyridin-3-ylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea is N#Cc1ccc(NC(=O)NCc2cnc3scc(C#Cc4cccnc4)n23)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-3-[[3-(2-pyridin-3-ylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea?
The InChIKey is SGCMTPIMULNSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N6OS/c22-10-15-3-6-17(7-4-15)26-20(28)24-12-19-13-25-21-27(19)18(14-29-21)8-5-16-2-1-9-23-11-16/h1-4,6-7,9,11,13-14H,12H2,(H2,24,26,28).
What are the key properties of 1-(4-cyanophenyl)-3-[[3-(2-pyridin-3-ylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea?
1-(4-cyanophenyl)-3-[[3-(2-pyridin-3-ylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea has a molecular weight of 398.45 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-[[3-(2-pyridin-3-ylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea is sourced from PubChem (CID 155525624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).