[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone

C18H27N5O4S — CID 55741004

IUPAC[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2cc(CC(C)C)[nH]n2)CC1
InChIInChI=1S/C18H27N5O4S/c1-12(2)10-15-11-16(20-19-15)18(24)22-6-5-7-23(9-8-22)28(25,26)17-13(3)21-27-14(17)4/h11-12H,5-10H2,1-4H3,(H,19,20)
InChIKeySHTFXUFZVPKTEN-UHFFFAOYSA-N
MW409.51 g/mol
LogP1.75
Rot. Bonds5

About [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone

[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone (PubChem CID 55741004) has the molecular formula C18H27N5O4S and a molecular weight of 409.51 g/mol. Its IUPAC name is [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
PubChem CID55741004
Molecular FormulaC18H27N5O4S
Molecular Weight409.51 g/mol
Exact Mass409.18
IUPAC Name[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2cc(CC(C)C)[nH]n2)CC1
InChIInChI=1S/C18H27N5O4S/c1-12(2)10-15-11-16(20-19-15)18(24)22-6-5-7-23(9-8-22)28(25,26)17-13(3)21-27-14(17)4/h11-12H,5-10H2,1-4H3,(H,19,20)
InChIKeySHTFXUFZVPKTEN-UHFFFAOYSA-N
XLogP1.75
TPSA112.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone with MolForge

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Related Compounds

[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
CID 55789875
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110812047
[5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone
CID 138382055
(2S)-2-amino-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 119275466
(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-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(5-ethylfuran-2-yl)methanone
CID 46404584
[5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 55789521
[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-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 60520699
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 3345472

Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone (CID 55741004) is [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone is Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2cc(CC(C)C)[nH]n2)CC1.
What is the InChIKey of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone?
The InChIKey is SHTFXUFZVPKTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O4S/c1-12(2)10-15-11-16(20-19-15)18(24)22-6-5-7-23(9-8-22)28(25,26)17-13(3)21-27-14(17)4/h11-12H,5-10H2,1-4H3,(H,19,20).
What are the key properties of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone?
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone has a molecular weight of 409.51 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 55741004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).