5-[2-amino-3-[5-[[5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2-methoxy-4-pyridinyl]-4-methyl-1,3-thiazol-3-ium-5-yl]-2-methoxy-N-(2-methyl-3-pyridinyl)benzenesulfonamide

C40H45N8O7S4+ — CID 123500915

IUPAC5-[2-amino-3-[5-[[5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2-methoxy-4-pyridinyl]-4-methyl-1,3-thiazol-3-ium-5-yl]-2-methoxy-N-(2-methyl-3-pyridinyl)benzenesulfonamide
SMILESCOc1cc(-[n+]2c(N)sc(-c3ccc(OC)c(S(=O)(=O)Nc4cccnc4C)c3)c2C)c(NS(=O)(=O)c2cc(-c3sc(NC4CCCCC4)nc3C)ccc2OC)cn1
InChIInChI=1S/C40H44N8O7S4/c1-23-29(13-10-18-42-23)46-58(49,50)35-20-27(15-17-33(35)54-5)38-25(3)48(39(41)56-38)31-21-36(55-6)43-22-30(31)47-59(51,52)34-19-26(14-16-32(34)53-4)37-24(2)44-40(57-37)45-28-11-8-7-9-12-28/h10,13-22,28,41,46-47H,7-9,11-12H2,1-6H3,(H,44,45)/p+1
InChIKeyVOHIUTXTLUFGNN-UHFFFAOYSA-O
MW878.12 g/mol
LogP7.48
Rot. Bonds14

About 5-[2-amino-3-[5-[[5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2-methoxy-4-pyridinyl]-4-methyl-1,3-thiazol-3-ium-5-yl]-2-methoxy-N-(2-methyl-3-pyridinyl)benzenesulfonamide

5-[2-amino-3-[5-[[5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2-methoxy-4-pyridinyl]-4-methyl-1,3-thiazol-3-ium-5-yl]-2-methoxy-N-(2-methyl-3-pyridinyl)benzenesulfonamide (PubChem CID 123500915) has the molecular formula C40H45N8O7S4+ and a molecular weight of 878.12 g/mol. Its IUPAC name is 5-[2-amino-3-[5-[[5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2-methoxy-4-pyridinyl]-4-methyl-1,3-thiazol-3-ium-5-yl]-2-methoxy-N-(2-methyl-3-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name5-[2-amino-3-[5-[[5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2-methoxy-4-pyridinyl]-4-methyl-1,3-thiazol-3-ium-5-yl]-2-methoxy-N-(2-methyl-3-pyridinyl)benzenesulfonamide
PubChem CID123500915
Molecular FormulaC40H45N8O7S4+
Molecular Weight878.12 g/mol
Exact Mass877.23
IUPAC Name5-[2-amino-3-[5-[[5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2-methoxy-4-pyridinyl]-4-methyl-1,3-thiazol-3-ium-5-yl]-2-methoxy-N-(2-methyl-3-pyridinyl)benzenesulfonamide
SMILESCOc1cc(-[n+]2c(N)sc(-c3ccc(OC)c(S(=O)(=O)Nc4cccnc4C)c3)c2C)c(NS(=O)(=O)c2cc(-c3sc(NC4CCCCC4)nc3C)ccc2OC)cn1
InChIInChI=1S/C40H44N8O7S4/c1-23-29(13-10-18-42-23)46-58(49,50)35-20-27(15-17-33(35)54-5)38-25(3)48(39(41)56-38)31-21-36(55-6)43-22-30(31)47-59(51,52)34-19-26(14-16-32(34)53-4)37-24(2)44-40(57-37)45-28-11-8-7-9-12-28/h10,13-22,28,41,46-47H,7-9,11-12H2,1-6H3,(H,44,45)/p+1
InChIKeyVOHIUTXTLUFGNN-UHFFFAOYSA-O
XLogP7.48
TPSA200.63 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.12
LogP ≤ 57.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-[2-amino-3-[5-[[5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2-methoxy-4-pyridinyl]-4-methyl-1,3-thiazol-3-ium-5-yl]-2-methoxy-N-(2-methyl-3-pyridinyl)benzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

2-methoxy-5-methyl-N-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentyl]benzenesulfonamide
CID 20647101
5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfonamide
CID 89493892
5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfonamide
CID 89493955
5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfonamide
CID 117894561
[2-Methoxy-5-[[2-methoxy-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]pyridin-3-yl]methyl 2,2,2-trifluoroacetate
CID 123470886
[5-[[5-[2-(Cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2-methoxypyridin-3-yl]methyl 2,2,2-trifluoroacetate
CID 123859359
N-(3-fluoro-2-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfonamide
CID 130383835
N-(3,5-difluoro-4-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfonamide
CID 130383839
N-(4-fluoro-3-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfonamide
CID 130383845
N-(3-fluoro-5-methyl-4-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfonamide
CID 130383865
5-[2-[cyclohexyl(methyl)amino]-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfonamide
CID 134610316
N-(3-fluoro-5-methyl-4-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfinamide
CID 145359432

Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-3-[5-[[5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2-methoxy-4-pyridinyl]-4-methyl-1,3-thiazol-3-ium-5-yl]-2-methoxy-N-(2-methyl-3-pyridinyl)benzenesulfonamide?
The IUPAC name of 5-[2-amino-3-[5-[[5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2-methoxy-4-pyridinyl]-4-methyl-1,3-thiazol-3-ium-5-yl]-2-methoxy-N-(2-methyl-3-pyridinyl)benzenesulfonamide (CID 123500915) is 5-[2-amino-3-[5-[[5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2-methoxy-4-pyridinyl]-4-methyl-1,3-thiazol-3-ium-5-yl]-2-methoxy-N-(2-methyl-3-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 5-[2-amino-3-[5-[[5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2-methoxy-4-pyridinyl]-4-methyl-1,3-thiazol-3-ium-5-yl]-2-methoxy-N-(2-methyl-3-pyridinyl)benzenesulfonamide?
The canonical SMILES for 5-[2-amino-3-[5-[[5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2-methoxy-4-pyridinyl]-4-methyl-1,3-thiazol-3-ium-5-yl]-2-methoxy-N-(2-methyl-3-pyridinyl)benzenesulfonamide is COc1cc(-[n+]2c(N)sc(-c3ccc(OC)c(S(=O)(=O)Nc4cccnc4C)c3)c2C)c(NS(=O)(=O)c2cc(-c3sc(NC4CCCCC4)nc3C)ccc2OC)cn1.
What is the InChIKey of 5-[2-amino-3-[5-[[5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2-methoxy-4-pyridinyl]-4-methyl-1,3-thiazol-3-ium-5-yl]-2-methoxy-N-(2-methyl-3-pyridinyl)benzenesulfonamide?
The InChIKey is VOHIUTXTLUFGNN-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H44N8O7S4/c1-23-29(13-10-18-42-23)46-58(49,50)35-20-27(15-17-33(35)54-5)38-25(3)48(39(41)56-38)31-21-36(55-6)43-22-30(31)47-59(51,52)34-19-26(14-16-32(34)53-4)37-24(2)44-40(57-37)45-28-11-8-7-9-12-28/h10,13-22,28,41,46-47H,7-9,11-12H2,1-6H3,(H,44,45)/p+1.
What are the key properties of 5-[2-amino-3-[5-[[5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2-methoxy-4-pyridinyl]-4-methyl-1,3-thiazol-3-ium-5-yl]-2-methoxy-N-(2-methyl-3-pyridinyl)benzenesulfonamide?
5-[2-amino-3-[5-[[5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2-methoxy-4-pyridinyl]-4-methyl-1,3-thiazol-3-ium-5-yl]-2-methoxy-N-(2-methyl-3-pyridinyl)benzenesulfonamide has a molecular weight of 878.12 g/mol, XLogP of 7.48, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-3-[5-[[5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2-methoxy-4-pyridinyl]-4-methyl-1,3-thiazol-3-ium-5-yl]-2-methoxy-N-(2-methyl-3-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 123500915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).