1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea

C28H33N5O3S — CID 44818393

IUPAC1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1cccnc1
InChIInChI=1S/C28H33N5O3S/c1-17-9-10-19(14-20(17)18-8-7-11-29-16-18)31-26(36)32-23-21(15-22(37-23)27(2,3)4)24(34)33-13-12-30-25(35)28(33,5)6/h7-11,14-16H,12-13H2,1-6H3,(H,30,35)(H2,31,32,36)
InChIKeyWLFIEIWIXVADBZ-UHFFFAOYSA-N
MW519.67 g/mol
LogP5.41
Rot. Bonds4

About 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea

1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea (PubChem CID 44818393) has the molecular formula C28H33N5O3S and a molecular weight of 519.67 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea
PubChem CID44818393
Molecular FormulaC28H33N5O3S
Molecular Weight519.67 g/mol
Exact Mass519.23
IUPAC Name1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1cccnc1
InChIInChI=1S/C28H33N5O3S/c1-17-9-10-19(14-20(17)18-8-7-11-29-16-18)31-26(36)32-23-21(15-22(37-23)27(2,3)4)24(34)33-13-12-30-25(35)28(33,5)6/h7-11,14-16H,12-13H2,1-6H3,(H,30,35)(H2,31,32,36)
InChIKeyWLFIEIWIXVADBZ-UHFFFAOYSA-N
XLogP5.41
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea?
The IUPAC name of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea (CID 44818393) is 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea.
What is the SMILES notation for 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea?
The canonical SMILES for 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea is Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1cccnc1.
What is the InChIKey of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea?
The InChIKey is WLFIEIWIXVADBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3S/c1-17-9-10-19(14-20(17)18-8-7-11-29-16-18)31-26(36)32-23-21(15-22(37-23)27(2,3)4)24(34)33-13-12-30-25(35)28(33,5)6/h7-11,14-16H,12-13H2,1-6H3,(H,30,35)(H2,31,32,36).
What are the key properties of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea?
1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea has a molecular weight of 519.67 g/mol, XLogP of 5.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea is sourced from PubChem (CID 44818393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).