4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

C25H27N3O4S2 — CID 43946236

IUPAC4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)sc2cccc(OC)c21
InChIInChI=1S/C25H27N3O4S2/c1-5-13-28-23-21(32-4)7-6-8-22(23)33-25(28)26-24(29)19-9-11-20(12-10-19)34(30,31)27-15-17(2)14-18(3)16-27/h1,6-12,17-18H,13-16H2,2-4H3/b26-25-
InChIKeyASETUAKFOYOHDU-QPLCGJKRSA-N
MW497.64 g/mol
LogP3.75
Rot. Bonds5

About 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 43946236) has the molecular formula C25H27N3O4S2 and a molecular weight of 497.64 g/mol. Its IUPAC name is 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID43946236
Molecular FormulaC25H27N3O4S2
Molecular Weight497.64 g/mol
Exact Mass497.14
IUPAC Name4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)sc2cccc(OC)c21
InChIInChI=1S/C25H27N3O4S2/c1-5-13-28-23-21(32-4)7-6-8-22(23)33-25(28)26-24(29)19-9-11-20(12-10-19)34(30,31)27-15-17(2)14-18(3)16-27/h1,6-12,17-18H,13-16H2,2-4H3/b26-25-
InChIKeyASETUAKFOYOHDU-QPLCGJKRSA-N
XLogP3.75
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 40886017
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)benzamide
CID 41049583
N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 43946233
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 27604137
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 18560808
methyl 2-[4-methoxy-2-[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43942174
methyl 2-[4-chloro-2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43942093
ethyl 2-[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 43941610
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885917
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43939309
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)naphthalene-2-carboxamide
CID 40886103
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

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (CID 43946236) is 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)sc2cccc(OC)c21.
What is the InChIKey of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is ASETUAKFOYOHDU-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H27N3O4S2/c1-5-13-28-23-21(32-4)7-6-8-22(23)33-25(28)26-24(29)19-9-11-20(12-10-19)34(30,31)27-15-17(2)14-18(3)16-27/h1,6-12,17-18H,13-16H2,2-4H3/b26-25-.
What are the key properties of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 497.64 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 43946236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).