1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-[6-(2-hydroxyethyl)-3-pyridinyl]urea

C22H25ClN4O2S — CID 121364835

IUPAC1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-[6-(2-hydroxyethyl)-3-pyridinyl]urea
SMILESCC(C)(C)c1nc(-c2cccc(Cl)c2)c(CNC(=O)Nc2ccc(CCO)nc2)s1
InChIInChI=1S/C22H25ClN4O2S/c1-22(2,3)20-27-19(14-5-4-6-15(23)11-14)18(30-20)13-25-21(29)26-17-8-7-16(9-10-28)24-12-17/h4-8,11-12,28H,9-10,13H2,1-3H3,(H2,25,26,29)
InChIKeyRGBMOTSNQYGSBZ-UHFFFAOYSA-N
MW444.99 g/mol
LogP5.01
Rot. Bonds6

About 1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-[6-(2-hydroxyethyl)-3-pyridinyl]urea

1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-[6-(2-hydroxyethyl)-3-pyridinyl]urea (PubChem CID 121364835) has the molecular formula C22H25ClN4O2S and a molecular weight of 444.99 g/mol. Its IUPAC name is 1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-[6-(2-hydroxyethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-[6-(2-hydroxyethyl)-3-pyridinyl]urea
PubChem CID121364835
Molecular FormulaC22H25ClN4O2S
Molecular Weight444.99 g/mol
Exact Mass444.14
IUPAC Name1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-[6-(2-hydroxyethyl)-3-pyridinyl]urea
SMILESCC(C)(C)c1nc(-c2cccc(Cl)c2)c(CNC(=O)Nc2ccc(CCO)nc2)s1
InChIInChI=1S/C22H25ClN4O2S/c1-22(2,3)20-27-19(14-5-4-6-15(23)11-14)18(30-20)13-25-21(29)26-17-8-7-16(9-10-28)24-12-17/h4-8,11-12,28H,9-10,13H2,1-3H3,(H2,25,26,29)
InChIKeyRGBMOTSNQYGSBZ-UHFFFAOYSA-N
XLogP5.01
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.99
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-[6-(2-hydroxyethyl)-3-pyridinyl]urea with MolForge

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Related Compounds

1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-isoquinolin-6-ylurea
CID 121364850
[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methylurea
CID 142737984
1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-oxazol-5-yl]methyl]-3-[6-(2-hydroxyethoxymethyl)-3-pyridinyl]urea;dihydrochloride
CID 121364871
N-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-2-[3-fluoro-4-(hydroxymethyl)phenyl]propanamide
CID 121364819
methyl 2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazole-5-carboxylate
CID 121364830
1-(3-chlorophenyl)-3-[(6-phenylpyrimidin-4-yl)methyl]urea
CID 122262101
1-[(3-chlorophenyl)methyl]-3-(6-ethylsulfanyl-3-pyridinyl)urea
CID 60603062
N-[(2-tert-butyl-4-phenyl-1,3-thiazol-5-yl)methyl]-2-methylpropan-2-amine
CID 81178207
N-[[4-(3-chlorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2-[5-fluoro-6-(2-methylsulfonylethyl)-3-pyridinyl]propanamide
CID 121364821
1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-phenylurea
CID 46344183
1-(3-chlorophenyl)-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]urea
CID 108784338
2-[4-(3-chlorophenyl)-2-methyl-1,3-thiazol-5-yl]acetic acid
CID 82092406

Frequently Asked Questions

What is the IUPAC name of 1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-[6-(2-hydroxyethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-[6-(2-hydroxyethyl)-3-pyridinyl]urea (CID 121364835) is 1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-[6-(2-hydroxyethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-[6-(2-hydroxyethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-[6-(2-hydroxyethyl)-3-pyridinyl]urea is CC(C)(C)c1nc(-c2cccc(Cl)c2)c(CNC(=O)Nc2ccc(CCO)nc2)s1.
What is the InChIKey of 1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-[6-(2-hydroxyethyl)-3-pyridinyl]urea?
The InChIKey is RGBMOTSNQYGSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2S/c1-22(2,3)20-27-19(14-5-4-6-15(23)11-14)18(30-20)13-25-21(29)26-17-8-7-16(9-10-28)24-12-17/h4-8,11-12,28H,9-10,13H2,1-3H3,(H2,25,26,29).
What are the key properties of 1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-[6-(2-hydroxyethyl)-3-pyridinyl]urea?
1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-[6-(2-hydroxyethyl)-3-pyridinyl]urea has a molecular weight of 444.99 g/mol, XLogP of 5.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-[6-(2-hydroxyethyl)-3-pyridinyl]urea is sourced from PubChem (CID 121364835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).