N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide

C22H25N3O3S2 — CID 41073017

IUPACN-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
SMILESCc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc1)n2C
InChIInChI=1S/C22H25N3O3S2/c1-15-6-11-19-20(13-15)29-22(24(19)3)23-21(26)17-7-9-18(10-8-17)30(27,28)25-12-4-5-16(2)14-25/h6-11,13,16H,4-5,12,14H2,1-3H3/b23-22-/t16-/m0/s1
InChIKeyIRIWLXHPDPIDTH-GBWQBGJGSA-N
MW443.59 g/mol
LogP3.71
Rot. Bonds3

About N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide

N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide (PubChem CID 41073017) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
PubChem CID41073017
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC NameN-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
SMILESCc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc1)n2C
InChIInChI=1S/C22H25N3O3S2/c1-15-6-11-19-20(13-15)29-22(24(19)3)23-21(26)17-7-9-18(10-8-17)30(27,28)25-12-4-5-16(2)14-25/h6-11,13,16H,4-5,12,14H2,1-3H3/b23-22-/t16-/m0/s1
InChIKeyIRIWLXHPDPIDTH-GBWQBGJGSA-N
XLogP3.71
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 41073072
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-(3-methylpiperidin-1-yl)sulfonyl-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4673301
4-(3-methylpiperidin-1-yl)sulfonyl-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43983734
N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide
CID 40996574
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide
CID 27602042
N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 41223079
N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 2152690
N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 42126697
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41057091

Frequently Asked Questions

What is the IUPAC name of N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide (CID 41073017) is N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide is Cc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc1)n2C.
What is the InChIKey of N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide?
The InChIKey is IRIWLXHPDPIDTH-GBWQBGJGSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-15-6-11-19-20(13-15)29-22(24(19)3)23-21(26)17-7-9-18(10-8-17)30(27,28)25-12-4-5-16(2)14-25/h6-11,13,16H,4-5,12,14H2,1-3H3/b23-22-/t16-/m0/s1.
What are the key properties of N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide?
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide has a molecular weight of 443.59 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 41073017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).