2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile

C21H21N5S — CID 171779714

IUPAC2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile
SMILESN#Cc1ccc(C2CC2)nc1N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C21H21N5S/c22-13-16-7-8-17(15-5-6-15)24-21(16)26-11-9-25(10-12-26)14-20-23-18-3-1-2-4-19(18)27-20/h1-4,7-8,15H,5-6,9-12,14H2
InChIKeyIXBCIJQBMBWUEK-UHFFFAOYSA-N
MW375.50 g/mol
LogP3.76
Rot. Bonds4

About 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile

2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile (PubChem CID 171779714) has the molecular formula C21H21N5S and a molecular weight of 375.50 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile
PubChem CID171779714
Molecular FormulaC21H21N5S
Molecular Weight375.50 g/mol
Exact Mass375.15
IUPAC Name2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile
SMILESN#Cc1ccc(C2CC2)nc1N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C21H21N5S/c22-13-16-7-8-17(15-5-6-15)24-21(16)26-11-9-25(10-12-26)14-20-23-18-3-1-2-4-19(18)27-20/h1-4,7-8,15H,5-6,9-12,14H2
InChIKeyIXBCIJQBMBWUEK-UHFFFAOYSA-N
XLogP3.76
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]pyridazine-3-carbonitrile
CID 133421971
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(oxetan-3-ylmethoxy)benzonitrile
CID 171779811
2-[[4-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzothiazole
CID 133421968
1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid
CID 18526453
2-[[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]methyl]-1,3-benzothiazole
CID 17448522
2-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-6-cyclopropyl-4-(2-methylpropyl)benzonitrile
CID 171779717
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole
CID 112769518
1-(1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carbonitrile
CID 104631037
1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-N-methylmethanamine
CID 63249392
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-cyclopentylmethanone
CID 9238768
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile
CID 171779860

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile (CID 171779714) is 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile is N#Cc1ccc(C2CC2)nc1N1CCN(Cc2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile?
The InChIKey is IXBCIJQBMBWUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5S/c22-13-16-7-8-17(15-5-6-15)24-21(16)26-11-9-25(10-12-26)14-20-23-18-3-1-2-4-19(18)27-20/h1-4,7-8,15H,5-6,9-12,14H2.
What are the key properties of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile?
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile has a molecular weight of 375.50 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile is sourced from PubChem (CID 171779714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).