1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1,3-thiazolidin-3-yl)ethoxy]naphthalen-1-yl]urea

C30H35N5O2S — CID 10152716

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1,3-thiazolidin-3-yl)ethoxy]naphthalen-1-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCSC3)c3ccccc23)cc1
InChIInChI=1S/C30H35N5O2S/c1-21-9-11-22(12-10-21)35-28(19-27(33-35)30(2,3)4)32-29(36)31-25-13-14-26(24-8-6-5-7-23(24)25)37-17-15-34-16-18-38-20-34/h5-14,19H,15-18,20H2,1-4H3,(H2,31,32,36)
InChIKeyTXSOUPTYKCMYLW-UHFFFAOYSA-N
MW529.71 g/mol
LogP6.66
Rot. Bonds7

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1,3-thiazolidin-3-yl)ethoxy]naphthalen-1-yl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1,3-thiazolidin-3-yl)ethoxy]naphthalen-1-yl]urea (PubChem CID 10152716) has the molecular formula C30H35N5O2S and a molecular weight of 529.71 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1,3-thiazolidin-3-yl)ethoxy]naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1,3-thiazolidin-3-yl)ethoxy]naphthalen-1-yl]urea
PubChem CID10152716
Molecular FormulaC30H35N5O2S
Molecular Weight529.71 g/mol
Exact Mass529.25
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1,3-thiazolidin-3-yl)ethoxy]naphthalen-1-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCSC3)c3ccccc23)cc1
InChIInChI=1S/C30H35N5O2S/c1-21-9-11-22(12-10-21)35-28(19-27(33-35)30(2,3)4)32-29(36)31-25-13-14-26(24-8-6-5-7-23(24)25)37-17-15-34-16-18-38-20-34/h5-14,19H,15-18,20H2,1-4H3,(H2,31,32,36)
InChIKeyTXSOUPTYKCMYLW-UHFFFAOYSA-N
XLogP6.66
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.71
LogP ≤ 56.66
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-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1,3-thiazolidin-3-yl)ethoxy]naphthalen-1-yl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1,3-thiazolidin-3-yl)ethoxy]naphthalen-1-yl]urea (CID 10152716) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1,3-thiazolidin-3-yl)ethoxy]naphthalen-1-yl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1,3-thiazolidin-3-yl)ethoxy]naphthalen-1-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1,3-thiazolidin-3-yl)ethoxy]naphthalen-1-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCSC3)c3ccccc23)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1,3-thiazolidin-3-yl)ethoxy]naphthalen-1-yl]urea?
The InChIKey is TXSOUPTYKCMYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O2S/c1-21-9-11-22(12-10-21)35-28(19-27(33-35)30(2,3)4)32-29(36)31-25-13-14-26(24-8-6-5-7-23(24)25)37-17-15-34-16-18-38-20-34/h5-14,19H,15-18,20H2,1-4H3,(H2,31,32,36).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1,3-thiazolidin-3-yl)ethoxy]naphthalen-1-yl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1,3-thiazolidin-3-yl)ethoxy]naphthalen-1-yl]urea has a molecular weight of 529.71 g/mol, XLogP of 6.66, 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-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1,3-thiazolidin-3-yl)ethoxy]naphthalen-1-yl]urea is sourced from PubChem (CID 10152716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).