[2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-(2,2-dioxo-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]thiazin-8-yl)methanone

C17H22N4O3S — CID 166296334

IUPAC[2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-(2,2-dioxo-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]thiazin-8-yl)methanone
SMILESCc1nn(C)cc1C1CCCN1C(=O)c1ccn2c1CS(=O)(=O)CC2
InChIInChI=1S/C17H22N4O3S/c1-12-14(10-19(2)18-12)15-4-3-6-21(15)17(22)13-5-7-20-8-9-25(23,24)11-16(13)20/h5,7,10,15H,3-4,6,8-9,11H2,1-2H3
InChIKeyBVRHHEYMMBUUJZ-UHFFFAOYSA-N
MW362.46 g/mol
LogP1.44
Rot. Bonds2

About [2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-(2,2-dioxo-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]thiazin-8-yl)methanone

[2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-(2,2-dioxo-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]thiazin-8-yl)methanone (PubChem CID 166296334) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is [2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-(2,2-dioxo-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]thiazin-8-yl)methanone.

Molecular Properties

Compound Name[2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-(2,2-dioxo-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]thiazin-8-yl)methanone
PubChem CID166296334
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name[2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-(2,2-dioxo-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]thiazin-8-yl)methanone
SMILESCc1nn(C)cc1C1CCCN1C(=O)c1ccn2c1CS(=O)(=O)CC2
InChIInChI=1S/C17H22N4O3S/c1-12-14(10-19(2)18-12)15-4-3-6-21(15)17(22)13-5-7-20-8-9-25(23,24)11-16(13)20/h5,7,10,15H,3-4,6,8-9,11H2,1-2H3
InChIKeyBVRHHEYMMBUUJZ-UHFFFAOYSA-N
XLogP1.44
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(1,3-dimethylpyrazol-4-yl)pyrrolidine-1-carbonyl]-3H-1,3-thiazol-2-one
CID 136538685
5-[2-(1,3-dimethylpyrazol-4-yl)pyrrolidine-1-carbonyl]-4-methoxy-1H-pyridin-2-one
CID 136564527
[(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 92616095
N-[[4-[1-(1,3-dimethylpyrazole-4-carbonyl)pyrrolidin-2-yl]-2-pyridinyl]methyl]acetamide
CID 110095748
[(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 92616092
[2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 110266148
2-(2-chloro-6-methoxyphenyl)-1-[2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 136531704
N-[[6-[(2R)-1-(1,3-dimethylpyrazole-4-carbonyl)pyrrolidin-2-yl]-2-pyridinyl]methyl]acetamide
CID 125020730
[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 95309286
(1-methylpyrazol-3-yl)-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 95824417
[2-(3-bromopropyl)pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 102802319
(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 95978525

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-(2,2-dioxo-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]thiazin-8-yl)methanone?
The IUPAC name of [2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-(2,2-dioxo-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]thiazin-8-yl)methanone (CID 166296334) is [2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-(2,2-dioxo-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]thiazin-8-yl)methanone.
What is the SMILES notation for [2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-(2,2-dioxo-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]thiazin-8-yl)methanone?
The canonical SMILES for [2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-(2,2-dioxo-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]thiazin-8-yl)methanone is Cc1nn(C)cc1C1CCCN1C(=O)c1ccn2c1CS(=O)(=O)CC2.
What is the InChIKey of [2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-(2,2-dioxo-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]thiazin-8-yl)methanone?
The InChIKey is BVRHHEYMMBUUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-12-14(10-19(2)18-12)15-4-3-6-21(15)17(22)13-5-7-20-8-9-25(23,24)11-16(13)20/h5,7,10,15H,3-4,6,8-9,11H2,1-2H3.
What are the key properties of [2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-(2,2-dioxo-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]thiazin-8-yl)methanone?
[2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-(2,2-dioxo-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]thiazin-8-yl)methanone has a molecular weight of 362.46 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-(2,2-dioxo-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]thiazin-8-yl)methanone is sourced from PubChem (CID 166296334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).