[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dihydro-1H-pyrrol-2-yl)methanone

C16H18N4OS — CID 118777319

IUPAC[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dihydro-1H-pyrrol-2-yl)methanone
SMILESO=C(C1C=CCN1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C16H18N4OS/c21-15(13-5-3-7-17-13)19-8-10-20(11-9-19)16-18-12-4-1-2-6-14(12)22-16/h1-6,13,17H,7-11H2
InChIKeyGHHGKSSIRLKSLM-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.47
Rot. Bonds2

About [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dihydro-1H-pyrrol-2-yl)methanone

[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dihydro-1H-pyrrol-2-yl)methanone (PubChem CID 118777319) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dihydro-1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dihydro-1H-pyrrol-2-yl)methanone
PubChem CID118777319
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dihydro-1H-pyrrol-2-yl)methanone
SMILESO=C(C1C=CCN1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C16H18N4OS/c21-15(13-5-3-7-17-13)19-8-10-20(11-9-19)16-18-12-4-1-2-6-14(12)22-16/h1-6,13,17H,7-11H2
InChIKeyGHHGKSSIRLKSLM-UHFFFAOYSA-N
XLogP1.47
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone
CID 56906672
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 46808360
2-amino-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 24760998
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 7136377
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 121082962
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridazin-4-ylmethanone
CID 86285492
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 121082961
2-piperazin-1-yl-1,3-benzothiazole;hydrochloride
CID 45286058
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)cyclopropyl]methanone
CID 72896588
[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone
CID 138806820
(2R)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-4-ethylpiperazine-1-carboxylic acid
CID 69105276
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 86884571

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dihydro-1H-pyrrol-2-yl)methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dihydro-1H-pyrrol-2-yl)methanone (CID 118777319) is [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dihydro-1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dihydro-1H-pyrrol-2-yl)methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dihydro-1H-pyrrol-2-yl)methanone is O=C(C1C=CCN1)N1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dihydro-1H-pyrrol-2-yl)methanone?
The InChIKey is GHHGKSSIRLKSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c21-15(13-5-3-7-17-13)19-8-10-20(11-9-19)16-18-12-4-1-2-6-14(12)22-16/h1-6,13,17H,7-11H2.
What are the key properties of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dihydro-1H-pyrrol-2-yl)methanone?
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dihydro-1H-pyrrol-2-yl)methanone has a molecular weight of 314.41 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dihydro-1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 118777319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).