1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-(2-quinolin-4-ylethynyl)-1,3-thiazol-2-yl]urea

C22H22N4O2S — CID 59615732

IUPAC1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-(2-quinolin-4-ylethynyl)-1,3-thiazol-2-yl]urea
SMILESCc1nc(NC(=O)NCCOCC2CC2)sc1C#Cc1ccnc2ccccc12
InChIInChI=1S/C22H22N4O2S/c1-15-20(9-8-17-10-11-23-19-5-3-2-4-18(17)19)29-22(25-15)26-21(27)24-12-13-28-14-16-6-7-16/h2-5,10-11,16H,6-7,12-14H2,1H3,(H2,24,25,26,27)
InChIKeyZCTFYANDQMYEIS-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.95
Rot. Bonds6

About 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-(2-quinolin-4-ylethynyl)-1,3-thiazol-2-yl]urea

1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-(2-quinolin-4-ylethynyl)-1,3-thiazol-2-yl]urea (PubChem CID 59615732) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-(2-quinolin-4-ylethynyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-(2-quinolin-4-ylethynyl)-1,3-thiazol-2-yl]urea
PubChem CID59615732
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-(2-quinolin-4-ylethynyl)-1,3-thiazol-2-yl]urea
SMILESCc1nc(NC(=O)NCCOCC2CC2)sc1C#Cc1ccnc2ccccc12
InChIInChI=1S/C22H22N4O2S/c1-15-20(9-8-17-10-11-23-19-5-3-2-4-18(17)19)29-22(25-15)26-21(27)24-12-13-28-14-16-6-7-16/h2-5,10-11,16H,6-7,12-14H2,1H3,(H2,24,25,26,27)
InChIKeyZCTFYANDQMYEIS-UHFFFAOYSA-N
XLogP3.95
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-(2-quinolin-4-ylethynyl)-1,3-thiazol-2-yl]urea with MolForge

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Launch Full Analysis

Related Compounds

N-[2-(3,3-dimethylbutoxy)ethyl]-N'-{4-methyl-5-[(pyridin-4-yl)ethynyl]-1,3-thiazol-2-yl}urea
CID 49846369
1-(5-Cyclobutyl-thiazol-2-yl)-3-quinolin-6-yl-urea
CID 9858435
1-(2-Methoxyethyl)-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea
CID 49846136
1-[2-(Cyclopropylmethoxy)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea
CID 49846289
1-[4-Methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-3-(2-propoxyethyl)urea
CID 49846291
1-(2-Ethoxyethyl)-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea
CID 49847243
1-[2-(Cyclopropylmethoxy)ethyl]-3-[4-methyl-5-[2-(1,8-naphthyridin-3-yl)ethynyl]-1,3-thiazol-2-yl]urea
CID 59615707
1-[2-(Cyclopropylmethoxy)ethyl]-3-[4-methyl-5-(2-pyrido[2,3-b]pyrazin-7-ylethynyl)-1,3-thiazol-2-yl]urea
CID 59615713
1-[5-[2-(2-Chloro-4-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]-3-[2-(cyclopropylmethoxy)ethyl]urea
CID 59615716
1-[(2R)-1-(cyclopropylmethoxy)propan-2-yl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea
CID 59615726
1-[2-(Cyclopropylmethoxy)ethyl]-3-[5-[2-(2-fluoro-4-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea
CID 59615736
1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea
CID 59615748

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-(2-quinolin-4-ylethynyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-(2-quinolin-4-ylethynyl)-1,3-thiazol-2-yl]urea (CID 59615732) is 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-(2-quinolin-4-ylethynyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-(2-quinolin-4-ylethynyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-(2-quinolin-4-ylethynyl)-1,3-thiazol-2-yl]urea is Cc1nc(NC(=O)NCCOCC2CC2)sc1C#Cc1ccnc2ccccc12.
What is the InChIKey of 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-(2-quinolin-4-ylethynyl)-1,3-thiazol-2-yl]urea?
The InChIKey is ZCTFYANDQMYEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-15-20(9-8-17-10-11-23-19-5-3-2-4-18(17)19)29-22(25-15)26-21(27)24-12-13-28-14-16-6-7-16/h2-5,10-11,16H,6-7,12-14H2,1H3,(H2,24,25,26,27).
What are the key properties of 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-(2-quinolin-4-ylethynyl)-1,3-thiazol-2-yl]urea?
1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-(2-quinolin-4-ylethynyl)-1,3-thiazol-2-yl]urea has a molecular weight of 406.51 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-(2-quinolin-4-ylethynyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 59615732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).