4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

C25H27N3O4S2 — CID 43946157

IUPAC4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)sc2cc(C)cc(C)c21
InChIInChI=1S/C25H27N3O4S2/c1-6-11-28-23-17(3)12-16(2)13-22(23)33-25(28)26-24(29)20-7-9-21(10-8-20)34(30,31)27-14-18(4)32-19(5)15-27/h1,7-10,12-13,18-19H,11,14-15H2,2-5H3/b26-25-
InChIKeyPLPKQIRMKKIEKT-QPLCGJKRSA-N
MW497.64 g/mol
LogP3.49
Rot. Bonds4

About 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 43946157) has the molecular formula C25H27N3O4S2 and a molecular weight of 497.64 g/mol. Its IUPAC name is 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID43946157
Molecular FormulaC25H27N3O4S2
Molecular Weight497.64 g/mol
Exact Mass497.14
IUPAC Name4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)sc2cc(C)cc(C)c21
InChIInChI=1S/C25H27N3O4S2/c1-6-11-28-23-17(3)12-16(2)13-22(23)33-25(28)26-24(29)20-7-9-21(10-8-20)34(30,31)27-14-18(4)32-19(5)15-27/h1,7-10,12-13,18-19H,11,14-15H2,2-5H3/b26-25-
InChIKeyPLPKQIRMKKIEKT-QPLCGJKRSA-N
XLogP3.49
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide 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

4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43978342
N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 43946233
ethyl 2-[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 43941612
4-bromo-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885763
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide
CID 4308028
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 42126702
methyl 2-[2-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 98150895
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946236
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 43979879
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 43978669
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 3475777
4-(azepan-1-ylsulfonyl)-N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946147

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (CID 43946157) is 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)sc2cc(C)cc(C)c21.
What is the InChIKey of 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is PLPKQIRMKKIEKT-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H27N3O4S2/c1-6-11-28-23-17(3)12-16(2)13-22(23)33-25(28)26-24(29)20-7-9-21(10-8-20)34(30,31)27-14-18(4)32-19(5)15-27/h1,7-10,12-13,18-19H,11,14-15H2,2-5H3/b26-25-.
What are the key properties of 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 497.64 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 43946157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).