3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1-propylurea

C17H27N5OS — CID 56783168

IUPAC3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1-propylurea
SMILESCCCN(Cc1cnn(C)c1)C(=O)NCc1csc(C(C)(C)C)n1
InChIInChI=1S/C17H27N5OS/c1-6-7-22(11-13-8-19-21(5)10-13)16(23)18-9-14-12-24-15(20-14)17(2,3)4/h8,10,12H,6-7,9,11H2,1-5H3,(H,18,23)
InChIKeyHUFHHVFAUKAKBZ-UHFFFAOYSA-N
MW349.50 g/mol
LogP3.30
Rot. Bonds6

About 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1-propylurea

3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1-propylurea (PubChem CID 56783168) has the molecular formula C17H27N5OS and a molecular weight of 349.50 g/mol. Its IUPAC name is 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1-propylurea.

Molecular Properties

Compound Name3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1-propylurea
PubChem CID56783168
Molecular FormulaC17H27N5OS
Molecular Weight349.50 g/mol
Exact Mass349.19
IUPAC Name3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1-propylurea
SMILESCCCN(Cc1cnn(C)c1)C(=O)NCc1csc(C(C)(C)C)n1
InChIInChI=1S/C17H27N5OS/c1-6-7-22(11-13-8-19-21(5)10-13)16(23)18-9-14-12-24-15(20-14)17(2,3)4/h8,10,12H,6-7,9,11H2,1-5H3,(H,18,23)
InChIKeyHUFHHVFAUKAKBZ-UHFFFAOYSA-N
XLogP3.30
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1-propylurea?
The IUPAC name of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1-propylurea (CID 56783168) is 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1-propylurea.
What is the SMILES notation for 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1-propylurea?
The canonical SMILES for 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1-propylurea is CCCN(Cc1cnn(C)c1)C(=O)NCc1csc(C(C)(C)C)n1.
What is the InChIKey of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1-propylurea?
The InChIKey is HUFHHVFAUKAKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5OS/c1-6-7-22(11-13-8-19-21(5)10-13)16(23)18-9-14-12-24-15(20-14)17(2,3)4/h8,10,12H,6-7,9,11H2,1-5H3,(H,18,23).
What are the key properties of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1-propylurea?
3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1-propylurea has a molecular weight of 349.50 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1-propylurea is sourced from PubChem (CID 56783168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).