1-(4-cyanophenyl)sulfonyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide

C21H20N4O3S2 — CID 16604818

IUPAC1-(4-cyanophenyl)sulfonyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
SMILESCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)sc2ccccc21
InChIInChI=1S/C21H20N4O3S2/c1-24-18-4-2-3-5-19(18)29-21(24)23-20(26)16-10-12-25(13-11-16)30(27,28)17-8-6-15(14-22)7-9-17/h2-9,16H,10-13H2,1H3/b23-21-
InChIKeyKZTXBCTVBTZDKB-LNVKXUELSA-N
MW440.55 g/mol
LogP2.64
Rot. Bonds3

About 1-(4-cyanophenyl)sulfonyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide

1-(4-cyanophenyl)sulfonyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide (PubChem CID 16604818) has the molecular formula C21H20N4O3S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 1-(4-cyanophenyl)sulfonyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-cyanophenyl)sulfonyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
PubChem CID16604818
Molecular FormulaC21H20N4O3S2
Molecular Weight440.55 g/mol
Exact Mass440.10
IUPAC Name1-(4-cyanophenyl)sulfonyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
SMILESCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)sc2ccccc21
InChIInChI=1S/C21H20N4O3S2/c1-24-18-4-2-3-5-19(18)29-21(24)23-20(26)16-10-12-25(13-11-16)30(27,28)17-8-6-15(14-22)7-9-17/h2-9,16H,10-13H2,1H3/b23-21-
InChIKeyKZTXBCTVBTZDKB-LNVKXUELSA-N
XLogP2.64
TPSA95.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4291910
1-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]piperidine-4-carboxamide
CID 42523224
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16934498
methyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 42523303
1-(4-methoxyphenyl)sulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)piperidine-4-carboxamide
CID 42523374
1-(benzenesulfonyl)-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16862347
4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile
CID 47065260
N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 6002872
N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 41073013
1-thiophen-2-ylsulfonyl-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
CID 41019461
1-(4-cyanophenyl)sulfonyl-N-(2,6-dimethylphenyl)piperidine-4-carboxamide
CID 26692920
N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863067

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)sulfonyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide?
The IUPAC name of 1-(4-cyanophenyl)sulfonyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide (CID 16604818) is 1-(4-cyanophenyl)sulfonyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-cyanophenyl)sulfonyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide?
The canonical SMILES for 1-(4-cyanophenyl)sulfonyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide is Cn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)sc2ccccc21.
What is the InChIKey of 1-(4-cyanophenyl)sulfonyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide?
The InChIKey is KZTXBCTVBTZDKB-LNVKXUELSA-N. The full InChI is InChI=1S/C21H20N4O3S2/c1-24-18-4-2-3-5-19(18)29-21(24)23-20(26)16-10-12-25(13-11-16)30(27,28)17-8-6-15(14-22)7-9-17/h2-9,16H,10-13H2,1H3/b23-21-.
What are the key properties of 1-(4-cyanophenyl)sulfonyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide?
1-(4-cyanophenyl)sulfonyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide has a molecular weight of 440.55 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)sulfonyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide is sourced from PubChem (CID 16604818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).