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

C28H34FN5O3S — CID 91407157

IUPAC1-[5-tert-butyl-3-(3-hydroxy-2,2-dimethylpiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-fluoro-3-pyridinyl)-4-methylphenyl]urea
SMILESCc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(O)C2(C)C)cc1-c1ccc(F)nc1
InChIInChI=1S/C28H34FN5O3S/c1-16-7-9-18(13-19(16)17-8-10-22(29)31-15-17)32-26(37)33-23-20(14-21(38-23)27(2,3)4)24(35)34-12-11-30-25(36)28(34,5)6/h7-10,13-15,25,30,36H,11-12H2,1-6H3,(H2,32,33,37)
InChIKeyNHYKOKDGMMFPHD-UHFFFAOYSA-N
MW539.68 g/mol
LogP5.34
Rot. Bonds4

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

1-[5-tert-butyl-3-(3-hydroxy-2,2-dimethylpiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-fluoro-3-pyridinyl)-4-methylphenyl]urea (PubChem CID 91407157) has the molecular formula C28H34FN5O3S and a molecular weight of 539.68 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(3-hydroxy-2,2-dimethylpiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-fluoro-3-pyridinyl)-4-methylphenyl]urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(3-hydroxy-2,2-dimethylpiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-fluoro-3-pyridinyl)-4-methylphenyl]urea
PubChem CID91407157
Molecular FormulaC28H34FN5O3S
Molecular Weight539.68 g/mol
Exact Mass539.24
IUPAC Name1-[5-tert-butyl-3-(3-hydroxy-2,2-dimethylpiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-fluoro-3-pyridinyl)-4-methylphenyl]urea
SMILESCc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(O)C2(C)C)cc1-c1ccc(F)nc1
InChIInChI=1S/C28H34FN5O3S/c1-16-7-9-18(13-19(16)17-8-10-22(29)31-15-17)32-26(37)33-23-20(14-21(38-23)27(2,3)4)24(35)34-12-11-30-25(36)28(34,5)6/h7-10,13-15,25,30,36H,11-12H2,1-6H3,(H2,32,33,37)
InChIKeyNHYKOKDGMMFPHD-UHFFFAOYSA-N
XLogP5.34
TPSA106.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(3-hydroxy-2,2-dimethylpiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-fluoro-3-pyridinyl)-4-methylphenyl]urea?
The IUPAC name of 1-[5-tert-butyl-3-(3-hydroxy-2,2-dimethylpiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-fluoro-3-pyridinyl)-4-methylphenyl]urea (CID 91407157) is 1-[5-tert-butyl-3-(3-hydroxy-2,2-dimethylpiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-fluoro-3-pyridinyl)-4-methylphenyl]urea.
What is the SMILES notation for 1-[5-tert-butyl-3-(3-hydroxy-2,2-dimethylpiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-fluoro-3-pyridinyl)-4-methylphenyl]urea?
The canonical SMILES for 1-[5-tert-butyl-3-(3-hydroxy-2,2-dimethylpiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-fluoro-3-pyridinyl)-4-methylphenyl]urea is Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(O)C2(C)C)cc1-c1ccc(F)nc1.
What is the InChIKey of 1-[5-tert-butyl-3-(3-hydroxy-2,2-dimethylpiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-fluoro-3-pyridinyl)-4-methylphenyl]urea?
The InChIKey is NHYKOKDGMMFPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O3S/c1-16-7-9-18(13-19(16)17-8-10-22(29)31-15-17)32-26(37)33-23-20(14-21(38-23)27(2,3)4)24(35)34-12-11-30-25(36)28(34,5)6/h7-10,13-15,25,30,36H,11-12H2,1-6H3,(H2,32,33,37).
What are the key properties of 1-[5-tert-butyl-3-(3-hydroxy-2,2-dimethylpiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-fluoro-3-pyridinyl)-4-methylphenyl]urea?
1-[5-tert-butyl-3-(3-hydroxy-2,2-dimethylpiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-fluoro-3-pyridinyl)-4-methylphenyl]urea has a molecular weight of 539.68 g/mol, XLogP of 5.34, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-3-(3-hydroxy-2,2-dimethylpiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-fluoro-3-pyridinyl)-4-methylphenyl]urea is sourced from PubChem (CID 91407157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).