1-[cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]urea

C17H22N6O2S — CID 102558679

IUPAC1-[cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]urea
SMILESCn1ccc(N2CCCC(NC(=O)NC(c3nccs3)C3CC3)C2=O)n1
InChIInChI=1S/C17H22N6O2S/c1-22-9-6-13(21-22)23-8-2-3-12(16(23)24)19-17(25)20-14(11-4-5-11)15-18-7-10-26-15/h6-7,9-12,14H,2-5,8H2,1H3,(H2,19,20,25)
InChIKeyXQEDSUIQXUGYNO-UHFFFAOYSA-N
MW374.47 g/mol
LogP1.82
Rot. Bonds5

About 1-[cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]urea

1-[cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]urea (PubChem CID 102558679) has the molecular formula C17H22N6O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is 1-[cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]urea.

Molecular Properties

Compound Name1-[cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]urea
PubChem CID102558679
Molecular FormulaC17H22N6O2S
Molecular Weight374.47 g/mol
Exact Mass374.15
IUPAC Name1-[cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]urea
SMILESCn1ccc(N2CCCC(NC(=O)NC(c3nccs3)C3CC3)C2=O)n1
InChIInChI=1S/C17H22N6O2S/c1-22-9-6-13(21-22)23-8-2-3-12(16(23)24)19-17(25)20-14(11-4-5-11)15-18-7-10-26-15/h6-7,9-12,14H,2-5,8H2,1H3,(H2,19,20,25)
InChIKeyXQEDSUIQXUGYNO-UHFFFAOYSA-N
XLogP1.82
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]urea?
The IUPAC name of 1-[cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]urea (CID 102558679) is 1-[cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]urea.
What is the SMILES notation for 1-[cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]urea?
The canonical SMILES for 1-[cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]urea is Cn1ccc(N2CCCC(NC(=O)NC(c3nccs3)C3CC3)C2=O)n1.
What is the InChIKey of 1-[cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]urea?
The InChIKey is XQEDSUIQXUGYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2S/c1-22-9-6-13(21-22)23-8-2-3-12(16(23)24)19-17(25)20-14(11-4-5-11)15-18-7-10-26-15/h6-7,9-12,14H,2-5,8H2,1H3,(H2,19,20,25).
What are the key properties of 1-[cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]urea?
1-[cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]urea has a molecular weight of 374.47 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]urea is sourced from PubChem (CID 102558679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).