4-[[4-[(6-chloro-3-pyridinyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole

C16H21ClN4O3S — CID 31036115

IUPAC4-[[4-[(6-chloro-3-pyridinyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(Cc2ccc(Cl)nc2)CC1
InChIInChI=1S/C16H21ClN4O3S/c1-12-16(13(2)24-19-12)25(22,23)21-7-3-6-20(8-9-21)11-14-4-5-15(17)18-10-14/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyKPUZTSHXCVJOBY-UHFFFAOYSA-N
MW384.89 g/mol
LogP2.24
Rot. Bonds4

About 4-[[4-[(6-chloro-3-pyridinyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole

4-[[4-[(6-chloro-3-pyridinyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 31036115) has the molecular formula C16H21ClN4O3S and a molecular weight of 384.89 g/mol. Its IUPAC name is 4-[[4-[(6-chloro-3-pyridinyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[[4-[(6-chloro-3-pyridinyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
PubChem CID31036115
Molecular FormulaC16H21ClN4O3S
Molecular Weight384.89 g/mol
Exact Mass384.10
IUPAC Name4-[[4-[(6-chloro-3-pyridinyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(Cc2ccc(Cl)nc2)CC1
InChIInChI=1S/C16H21ClN4O3S/c1-12-16(13(2)24-19-12)25(22,23)21-7-3-6-20(8-9-21)11-14-4-5-15(17)18-10-14/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyKPUZTSHXCVJOBY-UHFFFAOYSA-N
XLogP2.24
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[[4-[(6-chloro-3-pyridinyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole with MolForge

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Related Compounds

4-[[4-(1H-indazol-6-ylmethyl)-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
CID 126771007
4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 3828999
N-[(6-chloro-3-pyridinyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methylpiperidine-3-carboxamide
CID 78851154
1-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfonylpiperazine
CID 35150863
4-[4-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 26432406
2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]ethanone
CID 27733634
4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 7016183
3,5-dimethyl-4-[[4-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
CID 36944504
3,5-dimethyl-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]sulfonyl-1,2-oxazole
CID 17060357
4-[[4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
CID 75418937
4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 5013931
3,5-dimethyl-4-[4-(quinolin-8-ylmethyl)piperazin-1-yl]sulfonyl-1,2-oxazole
CID 16621991

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(6-chloro-3-pyridinyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[[4-[(6-chloro-3-pyridinyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole (CID 31036115) is 4-[[4-[(6-chloro-3-pyridinyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[[4-[(6-chloro-3-pyridinyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[[4-[(6-chloro-3-pyridinyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1S(=O)(=O)N1CCCN(Cc2ccc(Cl)nc2)CC1.
What is the InChIKey of 4-[[4-[(6-chloro-3-pyridinyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is KPUZTSHXCVJOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O3S/c1-12-16(13(2)24-19-12)25(22,23)21-7-3-6-20(8-9-21)11-14-4-5-15(17)18-10-14/h4-5,10H,3,6-9,11H2,1-2H3.
What are the key properties of 4-[[4-[(6-chloro-3-pyridinyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole?
4-[[4-[(6-chloro-3-pyridinyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 384.89 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(6-chloro-3-pyridinyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 31036115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).