4-[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole

C14H21N5O3S2 — CID 133333055

IUPAC4-[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
SMILESCCc1nsc(N2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)n1
InChIInChI=1S/C14H21N5O3S2/c1-4-12-15-14(23-17-12)18-6-5-7-19(9-8-18)24(20,21)13-10(2)16-22-11(13)3/h4-9H2,1-3H3
InChIKeyOEHDMALVLHBOKJ-UHFFFAOYSA-N
MW371.49 g/mol
LogP1.61
Rot. Bonds4

About 4-[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole

4-[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 133333055) has the molecular formula C14H21N5O3S2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 4-[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
PubChem CID133333055
Molecular FormulaC14H21N5O3S2
Molecular Weight371.49 g/mol
Exact Mass371.11
IUPAC Name4-[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
SMILESCCc1nsc(N2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)n1
InChIInChI=1S/C14H21N5O3S2/c1-4-12-15-14(23-17-12)18-6-5-7-19(9-8-18)24(20,21)13-10(2)16-22-11(13)3/h4-9H2,1-3H3
InChIKeyOEHDMALVLHBOKJ-UHFFFAOYSA-N
XLogP1.61
TPSA92.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole (CID 133333055) is 4-[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole is CCc1nsc(N2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)n1.
What is the InChIKey of 4-[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is OEHDMALVLHBOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O3S2/c1-4-12-15-14(23-17-12)18-6-5-7-19(9-8-18)24(20,21)13-10(2)16-22-11(13)3/h4-9H2,1-3H3.
What are the key properties of 4-[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole?
4-[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 371.49 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 133333055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).