N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide

C21H23N3O3S2 — CID 41073013

IUPACN-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
SMILESC[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccccc3n2C)cc1
InChIInChI=1S/C21H23N3O3S2/c1-15-7-5-6-14-24(15)29(26,27)17-12-10-16(11-13-17)20(25)22-21-23(2)18-8-3-4-9-19(18)28-21/h3-4,8-13,15H,5-7,14H2,1-2H3/b22-21-/t15-/m0/s1
InChIKeyWOZNKNVKFIMBGB-WNIYRAMRSA-N
MW429.57 g/mol
LogP3.54
Rot. Bonds3

About N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide

N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide (PubChem CID 41073013) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
PubChem CID41073013
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC NameN-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
SMILESC[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccccc3n2C)cc1
InChIInChI=1S/C21H23N3O3S2/c1-15-7-5-6-14-24(15)29(26,27)17-12-10-16(11-13-17)20(25)22-21-23(2)18-8-3-4-9-19(18)28-21/h3-4,8-13,15H,5-7,14H2,1-2H3/b22-21-/t15-/m0/s1
InChIKeyWOZNKNVKFIMBGB-WNIYRAMRSA-N
XLogP3.54
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 16850684
N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4291910
N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 4119246
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 16850875
N-(4-methoxy-3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 4150142
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4102638
N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 4170013
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43979731
ethyl 3-ethyl-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 3523549
methyl 2-[4-ethoxy-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43942185
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 3409055
ethyl 3-[2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983739

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide (CID 41073013) is N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide is C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccccc3n2C)cc1.
What is the InChIKey of N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide?
The InChIKey is WOZNKNVKFIMBGB-WNIYRAMRSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-15-7-5-6-14-24(15)29(26,27)17-12-10-16(11-13-17)20(25)22-21-23(2)18-8-3-4-9-19(18)28-21/h3-4,8-13,15H,5-7,14H2,1-2H3/b22-21-/t15-/m0/s1.
What are the key properties of N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide?
N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide has a molecular weight of 429.57 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 41073013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).