3-(2-methylpiperidin-1-yl)sulfonyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

C23H29N3O3S2 — CID 55329876

IUPAC3-(2-methylpiperidin-1-yl)sulfonyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
SMILESC=CCN(C(=O)c1cccc(S(=O)(=O)N2CCCCC2C)c1)c1nc2c(s1)CCCC2
InChIInChI=1S/C23H29N3O3S2/c1-3-14-25(23-24-20-12-4-5-13-21(20)30-23)22(27)18-10-8-11-19(16-18)31(28,29)26-15-7-6-9-17(26)2/h3,8,10-11,16-17H,1,4-7,9,12-15H2,2H3
InChIKeyBYBVWJZRGLYUMB-UHFFFAOYSA-N
MW459.64 g/mol
LogP4.42
Rot. Bonds6

About 3-(2-methylpiperidin-1-yl)sulfonyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

3-(2-methylpiperidin-1-yl)sulfonyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 55329876) has the molecular formula C23H29N3O3S2 and a molecular weight of 459.64 g/mol. Its IUPAC name is 3-(2-methylpiperidin-1-yl)sulfonyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-(2-methylpiperidin-1-yl)sulfonyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
PubChem CID55329876
Molecular FormulaC23H29N3O3S2
Molecular Weight459.64 g/mol
Exact Mass459.17
IUPAC Name3-(2-methylpiperidin-1-yl)sulfonyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
SMILESC=CCN(C(=O)c1cccc(S(=O)(=O)N2CCCCC2C)c1)c1nc2c(s1)CCCC2
InChIInChI=1S/C23H29N3O3S2/c1-3-14-25(23-24-20-12-4-5-13-21(20)30-23)22(27)18-10-8-11-19(16-18)31(28,29)26-15-7-6-9-17(26)2/h3,8,10-11,16-17H,1,4-7,9,12-15H2,2H3
InChIKeyBYBVWJZRGLYUMB-UHFFFAOYSA-N
XLogP4.42
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 54.42
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

4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 26883698
3-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-prop-2-enylbenzamide
CID 9442263
3-nitro-N-prop-2-enyl-4-pyrrolidin-1-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 29428039
N-(2,3-dimethylphenyl)-N-methyl-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 55918100
N-(2-amino-2-methylpropyl)-3-(2-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 119629639
7-methyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)imidazo[1,2-a]pyridine-2-carboxamide
CID 17448826
N-cyclopropyl-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 9165564
N'-methyl-3-[(2S)-2-methylpiperidin-1-yl]sulfonyl-N'-phenylbenzohydrazide
CID 9479993
N-(6-methyl-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 43965813
3-(2-methylpiperidin-1-yl)sulfonyl-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119463606
N-[(4-cyanophenyl)methyl]-3-(2-methylpiperidin-1-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 55993419
N-[2-(4-chlorophenyl)ethyl]-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 9217485

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpiperidin-1-yl)sulfonyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 3-(2-methylpiperidin-1-yl)sulfonyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (CID 55329876) is 3-(2-methylpiperidin-1-yl)sulfonyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 3-(2-methylpiperidin-1-yl)sulfonyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 3-(2-methylpiperidin-1-yl)sulfonyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is C=CCN(C(=O)c1cccc(S(=O)(=O)N2CCCCC2C)c1)c1nc2c(s1)CCCC2.
What is the InChIKey of 3-(2-methylpiperidin-1-yl)sulfonyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is BYBVWJZRGLYUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S2/c1-3-14-25(23-24-20-12-4-5-13-21(20)30-23)22(27)18-10-8-11-19(16-18)31(28,29)26-15-7-6-9-17(26)2/h3,8,10-11,16-17H,1,4-7,9,12-15H2,2H3.
What are the key properties of 3-(2-methylpiperidin-1-yl)sulfonyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
3-(2-methylpiperidin-1-yl)sulfonyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 459.64 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpiperidin-1-yl)sulfonyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 55329876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).