1,1-dicyclohexyl-3-[5-[[4-[(2E)-octa-2,4,7-trien-3-yl]sulfanylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]urea

C29H45N5OS2 — CID 143074934

IUPAC1,1-dicyclohexyl-3-[5-[[4-[(2E)-octa-2,4,7-trien-3-yl]sulfanylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]urea
SMILESC=CCC=C/C(=C\C)SN1CCN(Cc2cnc(NC(=O)N(C3CCCCC3)C3CCCCC3)s2)CC1
InChIInChI=1S/C29H45N5OS2/c1-3-5-8-17-26(4-2)37-33-20-18-32(19-21-33)23-27-22-30-28(36-27)31-29(35)34(24-13-9-6-10-14-24)25-15-11-7-12-16-25/h3-4,8,17,22,24-25H,1,5-7,9-16,18-21,23H2,2H3,(H,30,31,35)/b17-8?,26-4+
InChIKeyDXCUGUIJGJVGTP-SHEWYNSCSA-N
MW543.85 g/mol
LogP7.44
Rot. Bonds10

About 1,1-dicyclohexyl-3-[5-[[4-[(2E)-octa-2,4,7-trien-3-yl]sulfanylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]urea

1,1-dicyclohexyl-3-[5-[[4-[(2E)-octa-2,4,7-trien-3-yl]sulfanylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]urea (PubChem CID 143074934) has the molecular formula C29H45N5OS2 and a molecular weight of 543.85 g/mol. Its IUPAC name is 1,1-dicyclohexyl-3-[5-[[4-[(2E)-octa-2,4,7-trien-3-yl]sulfanylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1,1-dicyclohexyl-3-[5-[[4-[(2E)-octa-2,4,7-trien-3-yl]sulfanylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]urea
PubChem CID143074934
Molecular FormulaC29H45N5OS2
Molecular Weight543.85 g/mol
Exact Mass543.31
IUPAC Name1,1-dicyclohexyl-3-[5-[[4-[(2E)-octa-2,4,7-trien-3-yl]sulfanylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]urea
SMILESC=CCC=C/C(=C\C)SN1CCN(Cc2cnc(NC(=O)N(C3CCCCC3)C3CCCCC3)s2)CC1
InChIInChI=1S/C29H45N5OS2/c1-3-5-8-17-26(4-2)37-33-20-18-32(19-21-33)23-27-22-30-28(36-27)31-29(35)34(24-13-9-6-10-14-24)25-15-11-7-12-16-25/h3-4,8,17,22,24-25H,1,5-7,9-16,18-21,23H2,2H3,(H,30,31,35)/b17-8?,26-4+
InChIKeyDXCUGUIJGJVGTP-SHEWYNSCSA-N
XLogP7.44
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.85
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,1-dicyclohexyl-3-[5-[[4-[(2E)-octa-2,4,7-trien-3-yl]sulfanylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1-dicyclohexyl-3-[5-[[4-[(2E)-octa-2,4,7-trien-3-yl]sulfanylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1,1-dicyclohexyl-3-[5-[[4-[(2E)-octa-2,4,7-trien-3-yl]sulfanylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]urea (CID 143074934) is 1,1-dicyclohexyl-3-[5-[[4-[(2E)-octa-2,4,7-trien-3-yl]sulfanylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1,1-dicyclohexyl-3-[5-[[4-[(2E)-octa-2,4,7-trien-3-yl]sulfanylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1,1-dicyclohexyl-3-[5-[[4-[(2E)-octa-2,4,7-trien-3-yl]sulfanylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]urea is C=CCC=C/C(=C\C)SN1CCN(Cc2cnc(NC(=O)N(C3CCCCC3)C3CCCCC3)s2)CC1.
What is the InChIKey of 1,1-dicyclohexyl-3-[5-[[4-[(2E)-octa-2,4,7-trien-3-yl]sulfanylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]urea?
The InChIKey is DXCUGUIJGJVGTP-SHEWYNSCSA-N. The full InChI is InChI=1S/C29H45N5OS2/c1-3-5-8-17-26(4-2)37-33-20-18-32(19-21-33)23-27-22-30-28(36-27)31-29(35)34(24-13-9-6-10-14-24)25-15-11-7-12-16-25/h3-4,8,17,22,24-25H,1,5-7,9-16,18-21,23H2,2H3,(H,30,31,35)/b17-8?,26-4+.
What are the key properties of 1,1-dicyclohexyl-3-[5-[[4-[(2E)-octa-2,4,7-trien-3-yl]sulfanylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]urea?
1,1-dicyclohexyl-3-[5-[[4-[(2E)-octa-2,4,7-trien-3-yl]sulfanylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]urea has a molecular weight of 543.85 g/mol, XLogP of 7.44, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dicyclohexyl-3-[5-[[4-[(2E)-octa-2,4,7-trien-3-yl]sulfanylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 143074934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).