N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide

C22H25N3O3S2 — CID 40996574

IUPACN-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide
SMILESCCc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)n2C
InChIInChI=1S/C22H25N3O3S2/c1-3-16-7-12-19-20(15-16)29-22(24(19)2)23-21(26)17-8-10-18(11-9-17)30(27,28)25-13-5-4-6-14-25/h7-12,15H,3-6,13-14H2,1-2H3/b23-22-
InChIKeySLZYRXQJGWFYJZ-FCQUAONHSA-N
MW443.59 g/mol
LogP3.72
Rot. Bonds4

About N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide

N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide (PubChem CID 40996574) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide
PubChem CID40996574
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC NameN-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide
SMILESCCc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)n2C
InChIInChI=1S/C22H25N3O3S2/c1-3-16-7-12-19-20(15-16)29-22(24(19)2)23-21(26)17-8-10-18(11-9-17)30(27,28)25-13-5-4-6-14-25/h7-12,15H,3-6,13-14H2,1-2H3/b23-22-
InChIKeySLZYRXQJGWFYJZ-FCQUAONHSA-N
XLogP3.72
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2057537
4-(azepan-1-ylsulfonyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43985100
N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 40996856
N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide
CID 43984732
N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43978287
4-(azepan-1-ylsulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41048074
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 41073017
N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 43983586
ethyl 3-methyl-2-(4-morpholin-4-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 2152619
N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41048061
methyl 3-(2-ethoxyethyl)-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4050787
N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide
CID 121044614

Frequently Asked Questions

What is the IUPAC name of N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide (CID 40996574) is N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide is CCc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)n2C.
What is the InChIKey of N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide?
The InChIKey is SLZYRXQJGWFYJZ-FCQUAONHSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-3-16-7-12-19-20(15-16)29-22(24(19)2)23-21(26)17-8-10-18(11-9-17)30(27,28)25-13-5-4-6-14-25/h7-12,15H,3-6,13-14H2,1-2H3/b23-22-.
What are the key properties of N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide?
N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide has a molecular weight of 443.59 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 40996574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).