[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone

C23H24N6O4S — CID 55664033

IUPAC[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2cnn3c(-c4ccccc4)ccnc23)CC1
InChIInChI=1S/C23H24N6O4S/c1-16-21(17(2)33-26-16)34(31,32)28-12-6-11-27(13-14-28)23(30)19-15-25-29-20(9-10-24-22(19)29)18-7-4-3-5-8-18/h3-5,7-10,15H,6,11-14H2,1-2H3
InChIKeyGTMYEVVHOYLWDG-UHFFFAOYSA-N
MW480.55 g/mol
LogP2.54
Rot. Bonds4

About [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone

[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone (PubChem CID 55664033) has the molecular formula C23H24N6O4S and a molecular weight of 480.55 g/mol. Its IUPAC name is [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone.

Molecular Properties

Compound Name[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
PubChem CID55664033
Molecular FormulaC23H24N6O4S
Molecular Weight480.55 g/mol
Exact Mass480.16
IUPAC Name[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2cnn3c(-c4ccccc4)ccnc23)CC1
InChIInChI=1S/C23H24N6O4S/c1-16-21(17(2)33-26-16)34(31,32)28-12-6-11-27(13-14-28)23(30)19-15-25-29-20(9-10-24-22(19)29)18-7-4-3-5-8-18/h3-5,7-10,15H,6,11-14H2,1-2H3
InChIKeyGTMYEVVHOYLWDG-UHFFFAOYSA-N
XLogP2.54
TPSA113.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2-anilinophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone
CID 17481067
[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 46488983
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 43046598
(4-methylpiperidin-1-yl)-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 24716873
(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 46974593
(2-bromo-5-fluorophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone
CID 41362911
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(thiadiazol-5-yl)methanone
CID 128936423
(4-aminophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119697352
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 46493183
[4-(2-fluorophenyl)piperazin-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 46074581
[2-(2,3-dimethylanilino)phenyl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 41283537
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanone
CID 46523810

Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone?
The IUPAC name of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone (CID 55664033) is [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone.
What is the SMILES notation for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone?
The canonical SMILES for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone is Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2cnn3c(-c4ccccc4)ccnc23)CC1.
What is the InChIKey of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone?
The InChIKey is GTMYEVVHOYLWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O4S/c1-16-21(17(2)33-26-16)34(31,32)28-12-6-11-27(13-14-28)23(30)19-15-25-29-20(9-10-24-22(19)29)18-7-4-3-5-8-18/h3-5,7-10,15H,6,11-14H2,1-2H3.
What are the key properties of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone?
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone has a molecular weight of 480.55 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone is sourced from PubChem (CID 55664033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).