acetic acid;tris(N,N-dimethyl-3-[4-[(Z)-[2-(3-methylpiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide)

C85H95N15O13S6 — CID 175666786

IUPACacetic acid;tris(N,N-dimethyl-3-[4-[(Z)-[2-(3-methylpiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide)
SMILESCC(=O)O.CC(=O)O.CC1CCCN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3cccc(S(=O)(=O)N(C)C)c3)S2)C1.CC1CCCN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3cccc(S(=O)(=O)N(C)C)c3)S2)C1.CC1CCCN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3cccc(S(=O)(=O)N(C)C)c3)S2)C1
InChIInChI=1S/3C27H29N5O3S2.2C2H4O2/c3*1-19-9-8-14-31(17-19)27-28-26(33)24(36-27)16-21-18-32(22-11-5-4-6-12-22)29-25(21)20-10-7-13-23(15-20)37(34,35)30(2)3;2*1-2(3)4/h3*4-7,10-13,15-16,18-19H,8-9,14,17H2,1-3H3;2*1H3,(H,3,4)/b3*24-16-;;
InChIKeyWRFMEFHILSPTSQ-OPLWUVPTSA-N
MW1727.19 g/mol
LogP13.66
Rot. Bonds15

About acetic acid;tris(N,N-dimethyl-3-[4-[(Z)-[2-(3-methylpiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide)

acetic acid;tris(N,N-dimethyl-3-[4-[(Z)-[2-(3-methylpiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide) (PubChem CID 175666786) has the molecular formula C85H95N15O13S6 and a molecular weight of 1727.19 g/mol. Its IUPAC name is acetic acid;tris(N,N-dimethyl-3-[4-[(Z)-[2-(3-methylpiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide).

Molecular Properties

Compound Nameacetic acid;tris(N,N-dimethyl-3-[4-[(Z)-[2-(3-methylpiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide)
PubChem CID175666786
Molecular FormulaC85H95N15O13S6
Molecular Weight1727.19 g/mol
Exact Mass1725.56
IUPAC Nameacetic acid;tris(N,N-dimethyl-3-[4-[(Z)-[2-(3-methylpiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide)
SMILESCC(=O)O.CC(=O)O.CC1CCCN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3cccc(S(=O)(=O)N(C)C)c3)S2)C1.CC1CCCN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3cccc(S(=O)(=O)N(C)C)c3)S2)C1.CC1CCCN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3cccc(S(=O)(=O)N(C)C)c3)S2)C1
InChIInChI=1S/3C27H29N5O3S2.2C2H4O2/c3*1-19-9-8-14-31(17-19)27-28-26(33)24(36-27)16-21-18-32(22-11-5-4-6-12-22)29-25(21)20-10-7-13-23(15-20)37(34,35)30(2)3;2*1-2(3)4/h3*4-7,10-13,15-16,18-19H,8-9,14,17H2,1-3H3;2*1H3,(H,3,4)/b3*24-16-;;
InChIKeyWRFMEFHILSPTSQ-OPLWUVPTSA-N
XLogP13.66
TPSA338.21 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds15
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001727.19
LogP ≤ 513.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze acetic acid;tris(N,N-dimethyl-3-[4-[(Z)-[2-(3-methylpiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetic acid;N,N-dimethyl-3-[4-[(Z)-[2-(3-methylpiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide
CID 45126882
(5Z)-5-[[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one
CID 18806677
2-(3-methylpiperidin-1-yl)-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
CID 4700605
N,N-dimethyl-3-[4-[(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide
CID 5172492
3-[4-[[2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 4700692
5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 4701102
(5Z)-2-(4-methylpiperidin-1-yl)-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
CID 18806587
(5Z)-5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one
CID 18806705
4-[4-[[2-(2,6-dimethylmorpholin-4-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 4277040
4-[4-[(Z)-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 98149060
(5Z)-5-[[3-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one
CID 18806189
N,N-diethyl-3-[4-[(Z)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide
CID 1402717

Frequently Asked Questions

What is the IUPAC name of acetic acid;tris(N,N-dimethyl-3-[4-[(Z)-[2-(3-methylpiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide)?
The IUPAC name of acetic acid;tris(N,N-dimethyl-3-[4-[(Z)-[2-(3-methylpiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide) (CID 175666786) is acetic acid;tris(N,N-dimethyl-3-[4-[(Z)-[2-(3-methylpiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide).
What is the SMILES notation for acetic acid;tris(N,N-dimethyl-3-[4-[(Z)-[2-(3-methylpiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide)?
The canonical SMILES for acetic acid;tris(N,N-dimethyl-3-[4-[(Z)-[2-(3-methylpiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide) is CC(=O)O.CC(=O)O.CC1CCCN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3cccc(S(=O)(=O)N(C)C)c3)S2)C1.CC1CCCN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3cccc(S(=O)(=O)N(C)C)c3)S2)C1.CC1CCCN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3cccc(S(=O)(=O)N(C)C)c3)S2)C1.
What is the InChIKey of acetic acid;tris(N,N-dimethyl-3-[4-[(Z)-[2-(3-methylpiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide)?
The InChIKey is WRFMEFHILSPTSQ-OPLWUVPTSA-N. The full InChI is InChI=1S/3C27H29N5O3S2.2C2H4O2/c3*1-19-9-8-14-31(17-19)27-28-26(33)24(36-27)16-21-18-32(22-11-5-4-6-12-22)29-25(21)20-10-7-13-23(15-20)37(34,35)30(2)3;2*1-2(3)4/h3*4-7,10-13,15-16,18-19H,8-9,14,17H2,1-3H3;2*1H3,(H,3,4)/b3*24-16-;;.
What are the key properties of acetic acid;tris(N,N-dimethyl-3-[4-[(Z)-[2-(3-methylpiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide)?
acetic acid;tris(N,N-dimethyl-3-[4-[(Z)-[2-(3-methylpiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide) has a molecular weight of 1727.19 g/mol, XLogP of 13.66, 15 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tris(N,N-dimethyl-3-[4-[(Z)-[2-(3-methylpiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide) is sourced from PubChem (CID 175666786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).