1-[5-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]thiophen-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea

C23H22F3N5O3S — CID 15981073

IUPAC1-[5-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]thiophen-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCc1ccc(N2CCN(C(=O)c3cc(NC(=O)Nc4ccc(OC(F)(F)F)cc4)cs3)CC2)nc1
InChIInChI=1S/C23H22F3N5O3S/c1-15-2-7-20(27-13-15)30-8-10-31(11-9-30)21(32)19-12-17(14-35-19)29-22(33)28-16-3-5-18(6-4-16)34-23(24,25)26/h2-7,12-14H,8-11H2,1H3,(H2,28,29,33)
InChIKeyPNLOJKYSLIIEKP-UHFFFAOYSA-N
MW505.52 g/mol
LogP4.96
Rot. Bonds5

About 1-[5-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]thiophen-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[5-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]thiophen-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 15981073) has the molecular formula C23H22F3N5O3S and a molecular weight of 505.52 g/mol. Its IUPAC name is 1-[5-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]thiophen-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[5-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]thiophen-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID15981073
Molecular FormulaC23H22F3N5O3S
Molecular Weight505.52 g/mol
Exact Mass505.14
IUPAC Name1-[5-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]thiophen-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCc1ccc(N2CCN(C(=O)c3cc(NC(=O)Nc4ccc(OC(F)(F)F)cc4)cs3)CC2)nc1
InChIInChI=1S/C23H22F3N5O3S/c1-15-2-7-20(27-13-15)30-8-10-31(11-9-30)21(32)19-12-17(14-35-19)29-22(33)28-16-3-5-18(6-4-16)34-23(24,25)26/h2-7,12-14H,8-11H2,1H3,(H2,28,29,33)
InChIKeyPNLOJKYSLIIEKP-UHFFFAOYSA-N
XLogP4.96
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.52
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[5-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]thiophen-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]thiophen-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[5-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]thiophen-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 15981073) is 1-[5-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]thiophen-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[5-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]thiophen-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[5-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]thiophen-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea is Cc1ccc(N2CCN(C(=O)c3cc(NC(=O)Nc4ccc(OC(F)(F)F)cc4)cs3)CC2)nc1.
What is the InChIKey of 1-[5-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]thiophen-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is PNLOJKYSLIIEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O3S/c1-15-2-7-20(27-13-15)30-8-10-31(11-9-30)21(32)19-12-17(14-35-19)29-22(33)28-16-3-5-18(6-4-16)34-23(24,25)26/h2-7,12-14H,8-11H2,1H3,(H2,28,29,33).
What are the key properties of 1-[5-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]thiophen-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[5-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]thiophen-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 505.52 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]thiophen-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 15981073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).