1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-4-methylphenyl]urea

C32H41N5O5S — CID 44818038

IUPAC1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-4-methylphenyl]urea
SMILESCOCCOc1ccc(-c2cc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCN(C)C(=O)C3(C)C)ccc2C)cn1
InChIInChI=1S/C32H41N5O5S/c1-20-9-11-22(17-23(20)21-10-12-26(33-19-21)42-16-15-41-8)34-30(40)35-27-24(18-25(43-27)31(2,3)4)28(38)37-14-13-36(7)29(39)32(37,5)6/h9-12,17-19H,13-16H2,1-8H3,(H2,34,35,40)
InChIKeyLBZPXVHWWSIIIY-UHFFFAOYSA-N
MW607.78 g/mol
LogP5.78
Rot. Bonds8

About 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-4-methylphenyl]urea

1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-4-methylphenyl]urea (PubChem CID 44818038) has the molecular formula C32H41N5O5S and a molecular weight of 607.78 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-4-methylphenyl]urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-4-methylphenyl]urea
PubChem CID44818038
Molecular FormulaC32H41N5O5S
Molecular Weight607.78 g/mol
Exact Mass607.28
IUPAC Name1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-4-methylphenyl]urea
SMILESCOCCOc1ccc(-c2cc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCN(C)C(=O)C3(C)C)ccc2C)cn1
InChIInChI=1S/C32H41N5O5S/c1-20-9-11-22(17-23(20)21-10-12-26(33-19-21)42-16-15-41-8)34-30(40)35-27-24(18-25(43-27)31(2,3)4)28(38)37-14-13-36(7)29(39)32(37,5)6/h9-12,17-19H,13-16H2,1-8H3,(H2,34,35,40)
InChIKeyLBZPXVHWWSIIIY-UHFFFAOYSA-N
XLogP5.78
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.78
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-4-methylphenyl]urea?
The IUPAC name of 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-4-methylphenyl]urea (CID 44818038) is 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-4-methylphenyl]urea.
What is the SMILES notation for 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-4-methylphenyl]urea?
The canonical SMILES for 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-4-methylphenyl]urea is COCCOc1ccc(-c2cc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCN(C)C(=O)C3(C)C)ccc2C)cn1.
What is the InChIKey of 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-4-methylphenyl]urea?
The InChIKey is LBZPXVHWWSIIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O5S/c1-20-9-11-22(17-23(20)21-10-12-26(33-19-21)42-16-15-41-8)34-30(40)35-27-24(18-25(43-27)31(2,3)4)28(38)37-14-13-36(7)29(39)32(37,5)6/h9-12,17-19H,13-16H2,1-8H3,(H2,34,35,40).
What are the key properties of 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-4-methylphenyl]urea?
1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-4-methylphenyl]urea has a molecular weight of 607.78 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-4-methylphenyl]urea is sourced from PubChem (CID 44818038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).