[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone

C22H29N5O6S — CID 55451854

IUPAC[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)CC1
InChIInChI=1S/C22H29N5O6S/c1-16-21(17(2)33-23-16)34(31,32)26-12-6-11-25(13-14-26)22(28)19-15-18(27(29)30)7-8-20(19)24-9-4-3-5-10-24/h7-8,15H,3-6,9-14H2,1-2H3
InChIKeyOVDMXPXOQWEMGA-UHFFFAOYSA-N
MW491.57 g/mol
LogP2.73
Rot. Bonds5

About [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone

[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone (PubChem CID 55451854) has the molecular formula C22H29N5O6S and a molecular weight of 491.57 g/mol. Its IUPAC name is [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone
PubChem CID55451854
Molecular FormulaC22H29N5O6S
Molecular Weight491.57 g/mol
Exact Mass491.18
IUPAC Name[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)CC1
InChIInChI=1S/C22H29N5O6S/c1-16-21(17(2)33-23-16)34(31,32)26-12-6-11-25(13-14-26)22(28)19-15-18(27(29)30)7-8-20(19)24-9-4-3-5-10-24/h7-8,15H,3-6,9-14H2,1-2H3
InChIKeyOVDMXPXOQWEMGA-UHFFFAOYSA-N
XLogP2.73
TPSA130.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 27364436
3,5-dimethyl-4-[[4-(4-nitrophenyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
CID 30159035
(E)-3-(4-chloro-3-nitrophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 55451723
[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)-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 51143218
(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
(2-anilinophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone
CID 17481067
azepan-1-yl-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 112759512
(2,4-difluorophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 9150819
[4-(2-methylpropyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 78778072
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 41362332

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-nitro-2-piperidin-1-ylphenyl)methanone?
The IUPAC name of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone (CID 55451854) is [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone.
What is the SMILES notation for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone?
The canonical SMILES for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone is Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)CC1.
What is the InChIKey of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone?
The InChIKey is OVDMXPXOQWEMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O6S/c1-16-21(17(2)33-23-16)34(31,32)26-12-6-11-25(13-14-26)22(28)19-15-18(27(29)30)7-8-20(19)24-9-4-3-5-10-24/h7-8,15H,3-6,9-14H2,1-2H3.
What are the key properties of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone?
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone has a molecular weight of 491.57 g/mol, XLogP of 2.73, 5 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]-(5-nitro-2-piperidin-1-ylphenyl)methanone is sourced from PubChem (CID 55451854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).