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

C28H32FN5O3S — CID 44818033

IUPAC1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-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/C28H32FN5O3S/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/h7-10,13-15H,11-12H2,1-6H3,(H,30,36)(H2,32,33,37)
InChIKeySUTXMPPSDWMXCK-UHFFFAOYSA-N
MW537.66 g/mol
LogP5.55
Rot. Bonds4

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

1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-fluoro-3-pyridinyl)-4-methylphenyl]urea (PubChem CID 44818033) has the molecular formula C28H32FN5O3S and a molecular weight of 537.66 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-fluoro-3-pyridinyl)-4-methylphenyl]urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-fluoro-3-pyridinyl)-4-methylphenyl]urea
PubChem CID44818033
Molecular FormulaC28H32FN5O3S
Molecular Weight537.66 g/mol
Exact Mass537.22
IUPAC Name1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-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/C28H32FN5O3S/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/h7-10,13-15H,11-12H2,1-6H3,(H,30,36)(H2,32,33,37)
InChIKeySUTXMPPSDWMXCK-UHFFFAOYSA-N
XLogP5.55
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-fluoro-3-pyridinyl)-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-fluoro-3-pyridinyl)-4-methylphenyl]urea (CID 44818033) is 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-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-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-fluoro-3-pyridinyl)-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-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-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-fluoro-3-pyridinyl)-4-methylphenyl]urea?
The InChIKey is SUTXMPPSDWMXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O3S/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/h7-10,13-15H,11-12H2,1-6H3,(H,30,36)(H2,32,33,37).
What are the key properties of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-fluoro-3-pyridinyl)-4-methylphenyl]urea?
1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-fluoro-3-pyridinyl)-4-methylphenyl]urea has a molecular weight of 537.66 g/mol, XLogP of 5.55, 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-[3-(6-fluoro-3-pyridinyl)-4-methylphenyl]urea is sourced from PubChem (CID 44818033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).