1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[2-(1,3-dioxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-yl]urea

C30H33N5O4S — CID 20712550

IUPAC1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[2-(1,3-dioxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCS(=O)CC3=O)c3ccccc23)n(-c2ccccc2)n1
InChIInChI=1S/C30H33N5O4S/c1-30(2,3)26-19-27(35(33-26)21-9-5-4-6-10-21)32-29(37)31-24-13-14-25(23-12-8-7-11-22(23)24)39-17-15-34-16-18-40(38)20-28(34)36/h4-14,19H,15-18,20H2,1-3H3,(H2,31,32,37)
InChIKeyOKWHRWDVXIXREY-UHFFFAOYSA-N
MW559.69 g/mol
LogP4.94
Rot. Bonds7

About 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[2-(1,3-dioxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-yl]urea

1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[2-(1,3-dioxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-yl]urea (PubChem CID 20712550) has the molecular formula C30H33N5O4S and a molecular weight of 559.69 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[2-(1,3-dioxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[2-(1,3-dioxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-yl]urea
PubChem CID20712550
Molecular FormulaC30H33N5O4S
Molecular Weight559.69 g/mol
Exact Mass559.23
IUPAC Name1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[2-(1,3-dioxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCS(=O)CC3=O)c3ccccc23)n(-c2ccccc2)n1
InChIInChI=1S/C30H33N5O4S/c1-30(2,3)26-19-27(35(33-26)21-9-5-4-6-10-21)32-29(37)31-24-13-14-25(23-12-8-7-11-22(23)24)39-17-15-34-16-18-40(38)20-28(34)36/h4-14,19H,15-18,20H2,1-3H3,(H2,31,32,37)
InChIKeyOKWHRWDVXIXREY-UHFFFAOYSA-N
XLogP4.94
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.69
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[2-(1,3-dioxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-yl]urea?
The IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[2-(1,3-dioxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-yl]urea (CID 20712550) is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[2-(1,3-dioxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-yl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[2-(1,3-dioxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-yl]urea?
The canonical SMILES for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[2-(1,3-dioxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-yl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCS(=O)CC3=O)c3ccccc23)n(-c2ccccc2)n1.
What is the InChIKey of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[2-(1,3-dioxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-yl]urea?
The InChIKey is OKWHRWDVXIXREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4S/c1-30(2,3)26-19-27(35(33-26)21-9-5-4-6-10-21)32-29(37)31-24-13-14-25(23-12-8-7-11-22(23)24)39-17-15-34-16-18-40(38)20-28(34)36/h4-14,19H,15-18,20H2,1-3H3,(H2,31,32,37).
What are the key properties of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[2-(1,3-dioxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-yl]urea?
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[2-(1,3-dioxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-yl]urea has a molecular weight of 559.69 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[2-(1,3-dioxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-yl]urea is sourced from PubChem (CID 20712550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).