1-(1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carbonitrile

C13H13N3S — CID 104631037

IUPAC1-(1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1Cc1nc2ccccc2s1
InChIInChI=1S/C13H13N3S/c14-8-10-4-3-7-16(10)9-13-15-11-5-1-2-6-12(11)17-13/h1-2,5-6,10H,3-4,7,9H2
InChIKeyOWZWVHYKILGROM-UHFFFAOYSA-N
MW243.33 g/mol
LogP2.78
Rot. Bonds2

About 1-(1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carbonitrile

1-(1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carbonitrile (PubChem CID 104631037) has the molecular formula C13H13N3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carbonitrile
PubChem CID104631037
Molecular FormulaC13H13N3S
Molecular Weight243.33 g/mol
Exact Mass243.08
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1Cc1nc2ccccc2s1
InChIInChI=1S/C13H13N3S/c14-8-10-4-3-7-16(10)9-13-15-11-5-1-2-6-12(11)17-13/h1-2,5-6,10H,3-4,7,9H2
InChIKeyOWZWVHYKILGROM-UHFFFAOYSA-N
XLogP2.78
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-yl]propan-2-ol
CID 115758778
2-[[2-(chloromethyl)piperidin-1-yl]methyl]-1,3-benzothiazole
CID 104631990
1-(1,3-benzothiazol-2-ylmethyl)-N'-hydroxypyrrolidine-2-carboximidamide
CID 104631136
3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanenitrile
CID 26607611
2-[[3-(bromomethyl)piperidin-1-yl]methyl]-1,3-benzothiazole
CID 104632056
1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carbaldehyde
CID 55100069
1-[(6-methyl-2-pyridinyl)methyl]pyrrolidine-2-carbonitrile
CID 79267259
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-cyclopentylmethanone
CID 9238768
2-(4,7-diazatricyclo[6.2.0.01,4]decan-7-ylmethyl)-1,3-benzothiazole
CID 163732735
1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102784109
2-[(2-methylpiperazin-1-yl)methyl]-1,3-benzothiazole
CID 55104966
1-(1,3-benzothiazol-2-ylmethyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 47055497

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carbonitrile?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carbonitrile (CID 104631037) is 1-(1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carbonitrile is N#CC1CCCN1Cc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carbonitrile?
The InChIKey is OWZWVHYKILGROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3S/c14-8-10-4-3-7-16(10)9-13-15-11-5-1-2-6-12(11)17-13/h1-2,5-6,10H,3-4,7,9H2.
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carbonitrile?
1-(1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carbonitrile has a molecular weight of 243.33 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carbonitrile is sourced from PubChem (CID 104631037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).