1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-pyridin-4-yloxyphenyl)urea

C25H27N5O4S — CID 11663250

IUPAC1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-pyridin-4-yloxyphenyl)urea
SMILESCC(C)(C)c1cc(C(=O)N2CCNC(=O)C2)c(NC(=O)Nc2ccc(Oc3ccncc3)cc2)s1
InChIInChI=1S/C25H27N5O4S/c1-25(2,3)20-14-19(23(32)30-13-12-27-21(31)15-30)22(35-20)29-24(33)28-16-4-6-17(7-5-16)34-18-8-10-26-11-9-18/h4-11,14H,12-13,15H2,1-3H3,(H,27,31)(H2,28,29,33)
InChIKeyXHYZJDBIROJCJV-UHFFFAOYSA-N
MW493.59 g/mol
LogP4.45
Rot. Bonds5

About 1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-pyridin-4-yloxyphenyl)urea

1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-pyridin-4-yloxyphenyl)urea (PubChem CID 11663250) has the molecular formula C25H27N5O4S and a molecular weight of 493.59 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-pyridin-4-yloxyphenyl)urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-pyridin-4-yloxyphenyl)urea
PubChem CID11663250
Molecular FormulaC25H27N5O4S
Molecular Weight493.59 g/mol
Exact Mass493.18
IUPAC Name1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-pyridin-4-yloxyphenyl)urea
SMILESCC(C)(C)c1cc(C(=O)N2CCNC(=O)C2)c(NC(=O)Nc2ccc(Oc3ccncc3)cc2)s1
InChIInChI=1S/C25H27N5O4S/c1-25(2,3)20-14-19(23(32)30-13-12-27-21(31)15-30)22(35-20)29-24(33)28-16-4-6-17(7-5-16)34-18-8-10-26-11-9-18/h4-11,14H,12-13,15H2,1-3H3,(H,27,31)(H2,28,29,33)
InChIKeyXHYZJDBIROJCJV-UHFFFAOYSA-N
XLogP4.45
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-pyridin-4-yloxyphenyl)urea?
The IUPAC name of 1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-pyridin-4-yloxyphenyl)urea (CID 11663250) is 1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-pyridin-4-yloxyphenyl)urea.
What is the SMILES notation for 1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-pyridin-4-yloxyphenyl)urea?
The canonical SMILES for 1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-pyridin-4-yloxyphenyl)urea is CC(C)(C)c1cc(C(=O)N2CCNC(=O)C2)c(NC(=O)Nc2ccc(Oc3ccncc3)cc2)s1.
What is the InChIKey of 1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-pyridin-4-yloxyphenyl)urea?
The InChIKey is XHYZJDBIROJCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S/c1-25(2,3)20-14-19(23(32)30-13-12-27-21(31)15-30)22(35-20)29-24(33)28-16-4-6-17(7-5-16)34-18-8-10-26-11-9-18/h4-11,14H,12-13,15H2,1-3H3,(H,27,31)(H2,28,29,33).
What are the key properties of 1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-pyridin-4-yloxyphenyl)urea?
1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-pyridin-4-yloxyphenyl)urea has a molecular weight of 493.59 g/mol, XLogP of 4.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-pyridin-4-yloxyphenyl)urea is sourced from PubChem (CID 11663250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).