N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide

C21H22ClN3O3S2 — CID 41073072

IUPACN-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
SMILESC[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)/N=c3\sc4cc(Cl)ccc4n3C)cc2)C1
InChIInChI=1S/C21H22ClN3O3S2/c1-14-4-3-11-25(13-14)30(27,28)17-8-5-15(6-9-17)20(26)23-21-24(2)18-10-7-16(22)12-19(18)29-21/h5-10,12,14H,3-4,11,13H2,1-2H3/b23-21-/t14-/m1/s1
InChIKeyFTSBXRIWXQDXOX-WVMXNQPISA-N
MW464.01 g/mol
LogP4.05
Rot. Bonds3

About N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide

N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide (PubChem CID 41073072) has the molecular formula C21H22ClN3O3S2 and a molecular weight of 464.01 g/mol. Its IUPAC name is N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
PubChem CID41073072
Molecular FormulaC21H22ClN3O3S2
Molecular Weight464.01 g/mol
Exact Mass463.08
IUPAC NameN-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
SMILESC[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)/N=c3\sc4cc(Cl)ccc4n3C)cc2)C1
InChIInChI=1S/C21H22ClN3O3S2/c1-14-4-3-11-25(13-14)30(27,28)17-8-5-15(6-9-17)20(26)23-21-24(2)18-10-7-16(22)12-19(18)29-21/h5-10,12,14H,3-4,11,13H2,1-2H3/b23-21-/t14-/m1/s1
InChIKeyFTSBXRIWXQDXOX-WVMXNQPISA-N
XLogP4.05
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.01
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 41073017
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 2057492
ethyl 3-methyl-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 41049646
N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43978287
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide
CID 27602042
4-(3-methylpiperidin-1-yl)sulfonyl-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43983734
N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 42126697
N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 2152690
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41057091
N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43938813
N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 3317686
4-(3-methylpiperidin-1-yl)sulfonyl-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4673301

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide (CID 41073072) is N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide is C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)/N=c3\sc4cc(Cl)ccc4n3C)cc2)C1.
What is the InChIKey of N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide?
The InChIKey is FTSBXRIWXQDXOX-WVMXNQPISA-N. The full InChI is InChI=1S/C21H22ClN3O3S2/c1-14-4-3-11-25(13-14)30(27,28)17-8-5-15(6-9-17)20(26)23-21-24(2)18-10-7-16(22)12-19(18)29-21/h5-10,12,14H,3-4,11,13H2,1-2H3/b23-21-/t14-/m1/s1.
What are the key properties of N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide?
N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide has a molecular weight of 464.01 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 41073072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).