[4-(5-ethylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone

C16H21N3O4S2 — CID 110645794

IUPAC[4-(5-ethylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCCc1ccc(S(=O)(=O)N2CCCN(C(=O)c3cc(C)on3)CC2)s1
InChIInChI=1S/C16H21N3O4S2/c1-3-13-5-6-15(24-13)25(21,22)19-8-4-7-18(9-10-19)16(20)14-11-12(2)23-17-14/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyDBZCKJCTOQTMNR-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.14
Rot. Bonds4

About [4-(5-ethylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone

[4-(5-ethylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (PubChem CID 110645794) has the molecular formula C16H21N3O4S2 and a molecular weight of 383.50 g/mol. Its IUPAC name is [4-(5-ethylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(5-ethylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
PubChem CID110645794
Molecular FormulaC16H21N3O4S2
Molecular Weight383.50 g/mol
Exact Mass383.10
IUPAC Name[4-(5-ethylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCCc1ccc(S(=O)(=O)N2CCCN(C(=O)c3cc(C)on3)CC2)s1
InChIInChI=1S/C16H21N3O4S2/c1-3-13-5-6-15(24-13)25(21,22)19-8-4-7-18(9-10-19)16(20)14-11-12(2)23-17-14/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyDBZCKJCTOQTMNR-UHFFFAOYSA-N
XLogP2.14
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(5-ethylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-(furan-2-yl)methanone
CID 110798086
[4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 110645782
[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51146569
[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 110645702
4-[[4-(5-ethylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 110646657
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51154217
[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(5-ethylthiophen-2-yl)methanone
CID 2971243
1-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-phenylethanone
CID 110364906
[4-(5-methylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-phenylmethanone
CID 110798201
1-(5-ethylthiophen-2-yl)sulfonyl-4-phenyl-1,4-diazepane
CID 87027489
methyl 4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 110645755
1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110645725

Frequently Asked Questions

What is the IUPAC name of [4-(5-ethylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [4-(5-ethylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (CID 110645794) is [4-(5-ethylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [4-(5-ethylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [4-(5-ethylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is CCc1ccc(S(=O)(=O)N2CCCN(C(=O)c3cc(C)on3)CC2)s1.
What is the InChIKey of [4-(5-ethylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The InChIKey is DBZCKJCTOQTMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S2/c1-3-13-5-6-15(24-13)25(21,22)19-8-4-7-18(9-10-19)16(20)14-11-12(2)23-17-14/h5-6,11H,3-4,7-10H2,1-2H3.
What are the key properties of [4-(5-ethylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
[4-(5-ethylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone has a molecular weight of 383.50 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-ethylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 110645794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).