4-piperidin-1-ylsulfonyl-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide

C26H25N3O3S2 — CID 43943827

IUPAC4-piperidin-1-ylsulfonyl-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2c3ccccc3ccc21
InChIInChI=1S/C26H25N3O3S2/c1-2-16-29-23-15-12-19-8-4-5-9-22(19)24(23)33-26(29)27-25(30)20-10-13-21(14-11-20)34(31,32)28-17-6-3-7-18-28/h2,4-5,8-15H,1,3,6-7,16-18H2/b27-26-
InChIKeyXTYODAZXHXVZQC-RQZHXJHFSA-N
MW491.64 g/mol
LogP4.96
Rot. Bonds5

About 4-piperidin-1-ylsulfonyl-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide

4-piperidin-1-ylsulfonyl-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide (PubChem CID 43943827) has the molecular formula C26H25N3O3S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 4-piperidin-1-ylsulfonyl-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-piperidin-1-ylsulfonyl-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
PubChem CID43943827
Molecular FormulaC26H25N3O3S2
Molecular Weight491.64 g/mol
Exact Mass491.13
IUPAC Name4-piperidin-1-ylsulfonyl-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2c3ccccc3ccc21
InChIInChI=1S/C26H25N3O3S2/c1-2-16-29-23-15-12-19-8-4-5-9-22(19)24(23)33-26(29)27-25(30)20-10-13-21(14-11-20)34(31,32)28-17-6-3-7-18-28/h2,4-5,8-15H,1,3,6-7,16-18H2/b27-26-
InChIKeyXTYODAZXHXVZQC-RQZHXJHFSA-N
XLogP4.96
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[4-[(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 43944185
4-piperidin-1-ylsulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4574668
4-(2,3-dihydroindol-1-ylsulfonyl)-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
CID 43944692
4-(dimethylsulfamoyl)-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
CID 43943845
N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4151119
N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-4-piperidin-1-ylsulfonylbenzamide
CID 41202574
N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 43943834
N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4184631
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide
CID 41016403
2-chloro-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
CID 43943639
4-(azepan-1-ylsulfonyl)-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851760
ethyl 2-[4-(azepan-1-ylsulfonyl)benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 4995042

Frequently Asked Questions

What is the IUPAC name of 4-piperidin-1-ylsulfonyl-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-piperidin-1-ylsulfonyl-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide (CID 43943827) is 4-piperidin-1-ylsulfonyl-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-piperidin-1-ylsulfonyl-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-piperidin-1-ylsulfonyl-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide is C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2c3ccccc3ccc21.
What is the InChIKey of 4-piperidin-1-ylsulfonyl-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide?
The InChIKey is XTYODAZXHXVZQC-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H25N3O3S2/c1-2-16-29-23-15-12-19-8-4-5-9-22(19)24(23)33-26(29)27-25(30)20-10-13-21(14-11-20)34(31,32)28-17-6-3-7-18-28/h2,4-5,8-15H,1,3,6-7,16-18H2/b27-26-.
What are the key properties of 4-piperidin-1-ylsulfonyl-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide?
4-piperidin-1-ylsulfonyl-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide has a molecular weight of 491.64 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperidin-1-ylsulfonyl-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 43943827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).