2-[3-[[1,3-benzothiazol-2-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]guanidine

C23H28ClN5S — CID 142934434

IUPAC2-[3-[[1,3-benzothiazol-2-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]guanidine
SMILESNC(N)=NC1CCCC(CN(Cc2ccc(Cl)cc2)Cc2nc3ccccc3s2)C1
InChIInChI=1S/C23H28ClN5S/c24-18-10-8-16(9-11-18)13-29(14-17-4-3-5-19(12-17)27-23(25)26)15-22-28-20-6-1-2-7-21(20)30-22/h1-2,6-11,17,19H,3-5,12-15H2,(H4,25,26,27)
InChIKeyZYBIGZYWTMVKAN-UHFFFAOYSA-N
MW442.03 g/mol
LogP4.78
Rot. Bonds7

About 2-[3-[[1,3-benzothiazol-2-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]guanidine

2-[3-[[1,3-benzothiazol-2-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]guanidine (PubChem CID 142934434) has the molecular formula C23H28ClN5S and a molecular weight of 442.03 g/mol. Its IUPAC name is 2-[3-[[1,3-benzothiazol-2-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]guanidine.

Molecular Properties

Compound Name2-[3-[[1,3-benzothiazol-2-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]guanidine
PubChem CID142934434
Molecular FormulaC23H28ClN5S
Molecular Weight442.03 g/mol
Exact Mass441.18
IUPAC Name2-[3-[[1,3-benzothiazol-2-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]guanidine
SMILESNC(N)=NC1CCCC(CN(Cc2ccc(Cl)cc2)Cc2nc3ccccc3s2)C1
InChIInChI=1S/C23H28ClN5S/c24-18-10-8-16(9-11-18)13-29(14-17-4-3-5-19(12-17)27-23(25)26)15-22-28-20-6-1-2-7-21(20)30-22/h1-2,6-11,17,19H,3-5,12-15H2,(H4,25,26,27)
InChIKeyZYBIGZYWTMVKAN-UHFFFAOYSA-N
XLogP4.78
TPSA80.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.03
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1,3-benzothiazol-2-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]guanidine?
The IUPAC name of 2-[3-[[1,3-benzothiazol-2-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]guanidine (CID 142934434) is 2-[3-[[1,3-benzothiazol-2-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]guanidine.
What is the SMILES notation for 2-[3-[[1,3-benzothiazol-2-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]guanidine?
The canonical SMILES for 2-[3-[[1,3-benzothiazol-2-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]guanidine is NC(N)=NC1CCCC(CN(Cc2ccc(Cl)cc2)Cc2nc3ccccc3s2)C1.
What is the InChIKey of 2-[3-[[1,3-benzothiazol-2-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]guanidine?
The InChIKey is ZYBIGZYWTMVKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5S/c24-18-10-8-16(9-11-18)13-29(14-17-4-3-5-19(12-17)27-23(25)26)15-22-28-20-6-1-2-7-21(20)30-22/h1-2,6-11,17,19H,3-5,12-15H2,(H4,25,26,27).
What are the key properties of 2-[3-[[1,3-benzothiazol-2-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]guanidine?
2-[3-[[1,3-benzothiazol-2-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]guanidine has a molecular weight of 442.03 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1,3-benzothiazol-2-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]guanidine is sourced from PubChem (CID 142934434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).