1,3-benzothiazol-6-yl-[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]methanone

C16H16N4OS — CID 126947149

IUPAC1,3-benzothiazol-6-yl-[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]methanone
SMILESCc1cnn(C2CCN(C(=O)c3ccc4ncsc4c3)C2)c1
InChIInChI=1S/C16H16N4OS/c1-11-7-18-20(8-11)13-4-5-19(9-13)16(21)12-2-3-14-15(6-12)22-10-17-14/h2-3,6-8,10,13H,4-5,9H2,1H3
InChIKeyHUJUYWJFXNTBRL-UHFFFAOYSA-N
MW312.40 g/mol
LogP2.89
Rot. Bonds2

About 1,3-benzothiazol-6-yl-[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]methanone

1,3-benzothiazol-6-yl-[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]methanone (PubChem CID 126947149) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 1,3-benzothiazol-6-yl-[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-6-yl-[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]methanone
PubChem CID126947149
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name1,3-benzothiazol-6-yl-[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]methanone
SMILESCc1cnn(C2CCN(C(=O)c3ccc4ncsc4c3)C2)c1
InChIInChI=1S/C16H16N4OS/c1-11-7-18-20(8-11)13-4-5-19(9-13)16(21)12-2-3-14-15(6-12)22-10-17-14/h2-3,6-8,10,13H,4-5,9H2,1H3
InChIKeyHUJUYWJFXNTBRL-UHFFFAOYSA-N
XLogP2.89
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzothiazol-6-yl-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 119103974
3-[3-(4-methylpyrazol-1-yl)pyrrolidine-1-carbonyl]benzamide
CID 136543844
1,3-benzothiazol-6-yl-[4-(methylamino)piperidin-1-yl]methanone
CID 119562736
(3-aminophenyl)-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone;dihydrochloride
CID 119881469
methyl 1-(1,3-benzothiazole-6-carbonyl)piperidine-4-carboxylate
CID 43404805
(3R)-1-(1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylic acid
CID 81118458
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(1,3-benzothiazol-6-yl)methanone
CID 121184075
1,3-benzothiazol-6-yl-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone
CID 100625612
1,3-benzothiazol-6-yl-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 7096348
(5-bromofuran-3-yl)-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone
CID 95280559
[4-(cyclopropylmethoxy)phenyl]-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone
CID 95606757
[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 95382966

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-6-yl-[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of 1,3-benzothiazol-6-yl-[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]methanone (CID 126947149) is 1,3-benzothiazol-6-yl-[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-6-yl-[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-6-yl-[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]methanone is Cc1cnn(C2CCN(C(=O)c3ccc4ncsc4c3)C2)c1.
What is the InChIKey of 1,3-benzothiazol-6-yl-[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]methanone?
The InChIKey is HUJUYWJFXNTBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-11-7-18-20(8-11)13-4-5-19(9-13)16(21)12-2-3-14-15(6-12)22-10-17-14/h2-3,6-8,10,13H,4-5,9H2,1H3.
What are the key properties of 1,3-benzothiazol-6-yl-[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]methanone?
1,3-benzothiazol-6-yl-[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]methanone has a molecular weight of 312.40 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-6-yl-[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 126947149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).