(4-methoxycarbonylcyclohexyl)methyl-[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]azanium

C24H27N2O3S+ — CID 163575644

IUPAC(4-methoxycarbonylcyclohexyl)methyl-[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]azanium
SMILESCOC(=O)C1CCC(C[NH2+]C(=O)Cc2nc3ccc(-c4ccccc4)cc3s2)CC1
InChIInChI=1S/C24H26N2O3S/c1-29-24(28)18-9-7-16(8-10-18)15-25-22(27)14-23-26-20-12-11-19(13-21(20)30-23)17-5-3-2-4-6-17/h2-6,11-13,16,18H,7-10,14-15H2,1H3,(H,25,27)/p+1
InChIKeyGDFMZVLPVCFDTJ-UHFFFAOYSA-O
MW423.56 g/mol
LogP3.58
Rot. Bonds6

About (4-methoxycarbonylcyclohexyl)methyl-[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]azanium

(4-methoxycarbonylcyclohexyl)methyl-[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]azanium (PubChem CID 163575644) has the molecular formula C24H27N2O3S+ and a molecular weight of 423.56 g/mol. Its IUPAC name is (4-methoxycarbonylcyclohexyl)methyl-[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]azanium.

Molecular Properties

Compound Name(4-methoxycarbonylcyclohexyl)methyl-[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]azanium
PubChem CID163575644
Molecular FormulaC24H27N2O3S+
Molecular Weight423.56 g/mol
Exact Mass423.17
IUPAC Name(4-methoxycarbonylcyclohexyl)methyl-[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]azanium
SMILESCOC(=O)C1CCC(C[NH2+]C(=O)Cc2nc3ccc(-c4ccccc4)cc3s2)CC1
InChIInChI=1S/C24H26N2O3S/c1-29-24(28)18-9-7-16(8-10-18)15-25-22(27)14-23-26-20-12-11-19(13-21(20)30-23)17-5-3-2-4-6-17/h2-6,11-13,16,18H,7-10,14-15H2,1H3,(H,25,27)/p+1
InChIKeyGDFMZVLPVCFDTJ-UHFFFAOYSA-O
XLogP3.58
TPSA72.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4-methoxycarbonylcyclohexyl)methyl-[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]azanium with MolForge

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Related Compounds

2-(6-phenyl-1,3-benzothiazol-2-yl)acetohydrazide
CID 58470188
N-(3-methoxy-2-oxopropyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470073
N-[(4-methoxyphenyl)methyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470194
N-(2-hydroxy-2-methylpropyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470271
1-(1,3-dihydroisoindol-2-yl)-2-(6-phenyl-1,3-benzothiazol-2-yl)ethanone
CID 58470633
N-[[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470063
N-(4-oxobutyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 88894975
2-(6-phenyl-1,3-benzothiazol-2-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
CID 58470043
N-[2-(but-3-ynylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 88895122
2-[3-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]phenoxy]acetic acid
CID 58470538
N-(3-oxo-1H-2-benzofuran-5-yl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470331
methyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8754643

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylcyclohexyl)methyl-[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]azanium?
The IUPAC name of (4-methoxycarbonylcyclohexyl)methyl-[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]azanium (CID 163575644) is (4-methoxycarbonylcyclohexyl)methyl-[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]azanium.
What is the SMILES notation for (4-methoxycarbonylcyclohexyl)methyl-[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]azanium?
The canonical SMILES for (4-methoxycarbonylcyclohexyl)methyl-[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]azanium is COC(=O)C1CCC(C[NH2+]C(=O)Cc2nc3ccc(-c4ccccc4)cc3s2)CC1.
What is the InChIKey of (4-methoxycarbonylcyclohexyl)methyl-[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]azanium?
The InChIKey is GDFMZVLPVCFDTJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H26N2O3S/c1-29-24(28)18-9-7-16(8-10-18)15-25-22(27)14-23-26-20-12-11-19(13-21(20)30-23)17-5-3-2-4-6-17/h2-6,11-13,16,18H,7-10,14-15H2,1H3,(H,25,27)/p+1.
What are the key properties of (4-methoxycarbonylcyclohexyl)methyl-[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]azanium?
(4-methoxycarbonylcyclohexyl)methyl-[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]azanium has a molecular weight of 423.56 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylcyclohexyl)methyl-[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]azanium is sourced from PubChem (CID 163575644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).