3-(2,6-dichloro-4-pyridinyl)-1-[7-(methyl-methylidene-oxo-λ6-sulfanyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea

C26H35Cl2N5O2S — CID 143216876

IUPAC3-(2,6-dichloro-4-pyridinyl)-1-[7-(methyl-methylidene-oxo-λ6-sulfanyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea
SMILESC=S(C)(=O)c1ccc2c(c1)CC(N(CCCN1CCN(C)CC1)C(=O)Nc1cc(Cl)nc(Cl)c1)CC2
InChIInChI=1S/C26H35Cl2N5O2S/c1-31-11-13-32(14-12-31)9-4-10-33(26(34)29-21-17-24(27)30-25(28)18-21)22-7-5-19-6-8-23(36(2,3)35)16-20(19)15-22/h6,8,16-18,22H,2,4-5,7,9-15H2,1,3H3,(H,29,30,34)
InChIKeyDTOFZIRMMOTDHI-UHFFFAOYSA-N
MW552.57 g/mol
LogP4.12
Rot. Bonds7

About 3-(2,6-dichloro-4-pyridinyl)-1-[7-(methyl-methylidene-oxo-λ6-sulfanyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea

3-(2,6-dichloro-4-pyridinyl)-1-[7-(methyl-methylidene-oxo-λ6-sulfanyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea (PubChem CID 143216876) has the molecular formula C26H35Cl2N5O2S and a molecular weight of 552.57 g/mol. Its IUPAC name is 3-(2,6-dichloro-4-pyridinyl)-1-[7-(methyl-methylidene-oxo-λ6-sulfanyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea.

Molecular Properties

Compound Name3-(2,6-dichloro-4-pyridinyl)-1-[7-(methyl-methylidene-oxo-λ6-sulfanyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea
PubChem CID143216876
Molecular FormulaC26H35Cl2N5O2S
Molecular Weight552.57 g/mol
Exact Mass551.19
IUPAC Name3-(2,6-dichloro-4-pyridinyl)-1-[7-(methyl-methylidene-oxo-λ6-sulfanyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea
SMILESC=S(C)(=O)c1ccc2c(c1)CC(N(CCCN1CCN(C)CC1)C(=O)Nc1cc(Cl)nc(Cl)c1)CC2
InChIInChI=1S/C26H35Cl2N5O2S/c1-31-11-13-32(14-12-31)9-4-10-33(26(34)29-21-17-24(27)30-25(28)18-21)22-7-5-19-6-8-23(36(2,3)35)16-20(19)15-22/h6,8,16-18,22H,2,4-5,7,9-15H2,1,3H3,(H,29,30,34)
InChIKeyDTOFZIRMMOTDHI-UHFFFAOYSA-N
XLogP4.12
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.57
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-4-pyridinyl)-1-[7-(methyl-methylidene-oxo-λ6-sulfanyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
The IUPAC name of 3-(2,6-dichloro-4-pyridinyl)-1-[7-(methyl-methylidene-oxo-λ6-sulfanyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea (CID 143216876) is 3-(2,6-dichloro-4-pyridinyl)-1-[7-(methyl-methylidene-oxo-λ6-sulfanyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea.
What is the SMILES notation for 3-(2,6-dichloro-4-pyridinyl)-1-[7-(methyl-methylidene-oxo-λ6-sulfanyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
The canonical SMILES for 3-(2,6-dichloro-4-pyridinyl)-1-[7-(methyl-methylidene-oxo-λ6-sulfanyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea is C=S(C)(=O)c1ccc2c(c1)CC(N(CCCN1CCN(C)CC1)C(=O)Nc1cc(Cl)nc(Cl)c1)CC2.
What is the InChIKey of 3-(2,6-dichloro-4-pyridinyl)-1-[7-(methyl-methylidene-oxo-λ6-sulfanyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
The InChIKey is DTOFZIRMMOTDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35Cl2N5O2S/c1-31-11-13-32(14-12-31)9-4-10-33(26(34)29-21-17-24(27)30-25(28)18-21)22-7-5-19-6-8-23(36(2,3)35)16-20(19)15-22/h6,8,16-18,22H,2,4-5,7,9-15H2,1,3H3,(H,29,30,34).
What are the key properties of 3-(2,6-dichloro-4-pyridinyl)-1-[7-(methyl-methylidene-oxo-λ6-sulfanyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
3-(2,6-dichloro-4-pyridinyl)-1-[7-(methyl-methylidene-oxo-λ6-sulfanyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea has a molecular weight of 552.57 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichloro-4-pyridinyl)-1-[7-(methyl-methylidene-oxo-λ6-sulfanyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea is sourced from PubChem (CID 143216876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).