4-(3-methylpiperidin-1-yl)sulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide

C24H23N3O5S2 — CID 43978690

IUPAC4-(3-methylpiperidin-1-yl)sulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C24H23N3O5S2/c1-3-10-27-19-12-20-21(32-15-31-20)13-22(19)33-24(27)25-23(28)17-6-8-18(9-7-17)34(29,30)26-11-4-5-16(2)14-26/h1,6-9,12-13,16H,4-5,10-11,14-15H2,2H3/b25-24-
InChIKeyIULMDTZFLQAYJJ-IZHYLOQSSA-N
MW497.60 g/mol
LogP3.23
Rot. Bonds4

About 4-(3-methylpiperidin-1-yl)sulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide

4-(3-methylpiperidin-1-yl)sulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide (PubChem CID 43978690) has the molecular formula C24H23N3O5S2 and a molecular weight of 497.60 g/mol. Its IUPAC name is 4-(3-methylpiperidin-1-yl)sulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide.

Molecular Properties

Compound Name4-(3-methylpiperidin-1-yl)sulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
PubChem CID43978690
Molecular FormulaC24H23N3O5S2
Molecular Weight497.60 g/mol
Exact Mass497.11
IUPAC Name4-(3-methylpiperidin-1-yl)sulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C24H23N3O5S2/c1-3-10-27-19-12-20-21(32-15-31-20)13-22(19)33-24(27)25-23(28)17-6-8-18(9-7-17)34(29,30)26-11-4-5-16(2)14-26/h1,6-9,12-13,16H,4-5,10-11,14-15H2,2H3/b25-24-
InChIKeyIULMDTZFLQAYJJ-IZHYLOQSSA-N
XLogP3.23
TPSA90.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methylpiperidin-1-yl)sulfonyl-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 43979061
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-(azepan-1-ylsulfonyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 41006561
4-(azepan-1-ylsulfonyl)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 42388053
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 42388170
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 43946897
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 18572807
methyl 3-prop-2-ynyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 5070496
4-(benzenesulfonamido)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 121043840
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 41073017
4-(3-methylpiperidin-1-yl)sulfonyl-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4673301
4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 43979116

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylpiperidin-1-yl)sulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?
The IUPAC name of 4-(3-methylpiperidin-1-yl)sulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide (CID 43978690) is 4-(3-methylpiperidin-1-yl)sulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide.
What is the SMILES notation for 4-(3-methylpiperidin-1-yl)sulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?
The canonical SMILES for 4-(3-methylpiperidin-1-yl)sulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)sc2cc3c(cc21)OCO3.
What is the InChIKey of 4-(3-methylpiperidin-1-yl)sulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?
The InChIKey is IULMDTZFLQAYJJ-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H23N3O5S2/c1-3-10-27-19-12-20-21(32-15-31-20)13-22(19)33-24(27)25-23(28)17-6-8-18(9-7-17)34(29,30)26-11-4-5-16(2)14-26/h1,6-9,12-13,16H,4-5,10-11,14-15H2,2H3/b25-24-.
What are the key properties of 4-(3-methylpiperidin-1-yl)sulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?
4-(3-methylpiperidin-1-yl)sulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide has a molecular weight of 497.60 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylpiperidin-1-yl)sulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide is sourced from PubChem (CID 43978690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).