6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile

C20H19N5O3S2 — CID 149334645

IUPAC6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)CCS(=O)(=O)c3cccc4ncsc34)CC2)nc1
InChIInChI=1S/C20H19N5O3S2/c21-12-15-4-5-18(22-13-15)24-7-9-25(10-8-24)19(26)6-11-30(27,28)17-3-1-2-16-20(17)29-14-23-16/h1-5,13-14H,6-11H2
InChIKeyYCZMXNBMLMZLIY-UHFFFAOYSA-N
MW441.54 g/mol
LogP2.08
Rot. Bonds5

About 6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 149334645) has the molecular formula C20H19N5O3S2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID149334645
Molecular FormulaC20H19N5O3S2
Molecular Weight441.54 g/mol
Exact Mass441.09
IUPAC Name6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)CCS(=O)(=O)c3cccc4ncsc34)CC2)nc1
InChIInChI=1S/C20H19N5O3S2/c21-12-15-4-5-18(22-13-15)24-7-9-25(10-8-24)19(26)6-11-30(27,28)17-3-1-2-16-20(17)29-14-23-16/h1-5,13-14H,6-11H2
InChIKeyYCZMXNBMLMZLIY-UHFFFAOYSA-N
XLogP2.08
TPSA107.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-[3-[3-(1,3-Benzothiazol-7-ylsulfonyl)propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 152278786
N-(4-fluorobenzo[d]thiazol-2-yl)-3-(phenylsulfonyl)-N-(pyridin-3-ylmethyl)propanamide
CID 16032366
N-(6-fluorobenzo[d]thiazol-2-yl)-3-(phenylsulfonyl)-N-(pyridin-3-ylmethyl)propanamide
CID 16032554
3-(1,3-Benzothiazol-7-ylsulfonyl)-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]propan-1-one
CID 152932795
3-(1,3-benzothiazol-7-ylsulfonyl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]propan-1-one
CID 159270788
3-(1,3-Benzothiazol-7-ylsulfonyl)-1-[4-(3-fluoro-4-pyridinyl)piperazin-1-yl]propan-1-one
CID 161179206
6-[5-[3-(1,3-Benzothiazol-7-ylsulfonyl)propanoyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]pyridine-3-carbonitrile
CID 162647382
4-[4-[3-(1,3-Benzothiazol-7-ylsulfonyl)propanoyl]piperazin-1-yl]pyridine-2-carbonitrile
CID 162648854
6-[7-[3-(1,3-Benzothiazol-7-ylsulfonyl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]pyridine-3-carbonitrile
CID 162649328
6-[8-[3-(1,3-Benzothiazol-7-ylsulfonyl)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile
CID 162665894
3-(1,3-Benzothiazol-7-ylsulfonyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
CID 162673304
3-(Benzenesulfonyl)-N-(4-methyl-1,3-benzothiazol-2-YL)-N-[(pyridin-3-YL)methyl]propanamide
CID 16032612

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 149334645) is 6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)CCS(=O)(=O)c3cccc4ncsc34)CC2)nc1.
What is the InChIKey of 6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is YCZMXNBMLMZLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S2/c21-12-15-4-5-18(22-13-15)24-7-9-25(10-8-24)19(26)6-11-30(27,28)17-3-1-2-16-20(17)29-14-23-16/h1-5,13-14H,6-11H2.
What are the key properties of 6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 441.54 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 149334645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).