3-cyano-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]benzamide

C20H19N5O3S2 — CID 108742800

IUPAC3-cyano-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]benzamide
SMILESCN1CCN(S(=O)(=O)c2ccc3nc(NC(=O)c4cccc(C#N)c4)sc3c2)CC1
InChIInChI=1S/C20H19N5O3S2/c1-24-7-9-25(10-8-24)30(27,28)16-5-6-17-18(12-16)29-20(22-17)23-19(26)15-4-2-3-14(11-15)13-21/h2-6,11-12H,7-10H2,1H3,(H,22,23,26)
InChIKeyUPBYQXANQWOZID-UHFFFAOYSA-N
MW441.54 g/mol
LogP2.36
Rot. Bonds4

About 3-cyano-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]benzamide

3-cyano-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]benzamide (PubChem CID 108742800) has the molecular formula C20H19N5O3S2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 3-cyano-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]benzamide
PubChem CID108742800
Molecular FormulaC20H19N5O3S2
Molecular Weight441.54 g/mol
Exact Mass441.09
IUPAC Name3-cyano-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]benzamide
SMILESCN1CCN(S(=O)(=O)c2ccc3nc(NC(=O)c4cccc(C#N)c4)sc3c2)CC1
InChIInChI=1S/C20H19N5O3S2/c1-24-7-9-25(10-8-24)30(27,28)16-5-6-17-18(12-16)29-20(22-17)23-19(26)15-4-2-3-14(11-15)13-21/h2-6,11-12H,7-10H2,1H3,(H,22,23,26)
InChIKeyUPBYQXANQWOZID-UHFFFAOYSA-N
XLogP2.36
TPSA106.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 26251750
3-methyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3671432
N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 4172951
N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 108742709
3-(4-methylpiperazin-1-yl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 7999194
3,4-dimethyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 4245592
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]acetamide
CID 108806558
N-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-4-phenylbenzamide
CID 146421246
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzamide
CID 2483488
methyl 4-methyl-2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]-1,3-thiazole-5-carboxylate
CID 55383301
N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 4107859
N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 1265057

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of 3-cyano-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]benzamide (CID 108742800) is 3-cyano-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for 3-cyano-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for 3-cyano-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]benzamide is CN1CCN(S(=O)(=O)c2ccc3nc(NC(=O)c4cccc(C#N)c4)sc3c2)CC1.
What is the InChIKey of 3-cyano-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is UPBYQXANQWOZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S2/c1-24-7-9-25(10-8-24)30(27,28)16-5-6-17-18(12-16)29-20(22-17)23-19(26)15-4-2-3-14(11-15)13-21/h2-6,11-12H,7-10H2,1H3,(H,22,23,26).
What are the key properties of 3-cyano-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]benzamide?
3-cyano-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 441.54 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 108742800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).