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

C30H36FN5O3S — CID 59190653

IUPAC1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-5-fluoro-4-methylphenyl]urea
SMILESCCc1ccc(-c2cc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCNC(=O)C3(C)C)cc(F)c2C)cn1
InChIInChI=1S/C30H36FN5O3S/c1-8-19-10-9-18(16-33-19)21-13-20(14-23(31)17(21)2)34-28(39)35-25-22(15-24(40-25)29(3,4)5)26(37)36-12-11-32-27(38)30(36,6)7/h9-10,13-16H,8,11-12H2,1-7H3,(H,32,38)(H2,34,35,39)
InChIKeyZQPJCAQDDNCGPM-UHFFFAOYSA-N
MW565.72 g/mol
LogP6.11
Rot. Bonds5

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

1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-5-fluoro-4-methylphenyl]urea (PubChem CID 59190653) has the molecular formula C30H36FN5O3S and a molecular weight of 565.72 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-5-fluoro-4-methylphenyl]urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-5-fluoro-4-methylphenyl]urea
PubChem CID59190653
Molecular FormulaC30H36FN5O3S
Molecular Weight565.72 g/mol
Exact Mass565.25
IUPAC Name1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-5-fluoro-4-methylphenyl]urea
SMILESCCc1ccc(-c2cc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCNC(=O)C3(C)C)cc(F)c2C)cn1
InChIInChI=1S/C30H36FN5O3S/c1-8-19-10-9-18(16-33-19)21-13-20(14-23(31)17(21)2)34-28(39)35-25-22(15-24(40-25)29(3,4)5)26(37)36-12-11-32-27(38)30(36,6)7/h9-10,13-16H,8,11-12H2,1-7H3,(H,32,38)(H2,34,35,39)
InChIKeyZQPJCAQDDNCGPM-UHFFFAOYSA-N
XLogP6.11
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.72
LogP ≤ 56.11
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-[3-(6-ethyl-3-pyridinyl)-5-fluoro-4-methylphenyl]urea?
The IUPAC name of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-5-fluoro-4-methylphenyl]urea (CID 59190653) is 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-5-fluoro-4-methylphenyl]urea.
What is the SMILES notation for 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-5-fluoro-4-methylphenyl]urea?
The canonical SMILES for 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-5-fluoro-4-methylphenyl]urea is CCc1ccc(-c2cc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCNC(=O)C3(C)C)cc(F)c2C)cn1.
What is the InChIKey of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-5-fluoro-4-methylphenyl]urea?
The InChIKey is ZQPJCAQDDNCGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN5O3S/c1-8-19-10-9-18(16-33-19)21-13-20(14-23(31)17(21)2)34-28(39)35-25-22(15-24(40-25)29(3,4)5)26(37)36-12-11-32-27(38)30(36,6)7/h9-10,13-16H,8,11-12H2,1-7H3,(H,32,38)(H2,34,35,39).
What are the key properties of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-5-fluoro-4-methylphenyl]urea?
1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-5-fluoro-4-methylphenyl]urea has a molecular weight of 565.72 g/mol, XLogP of 6.11, 5 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-[3-(6-ethyl-3-pyridinyl)-5-fluoro-4-methylphenyl]urea is sourced from PubChem (CID 59190653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).