4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane

C16H23N3O3S2 — CID 90632556

IUPAC4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane
SMILESCCn1nc(C)c(S(=O)(=O)N2CCSC(c3ccco3)CC2)c1C
InChIInChI=1S/C16H23N3O3S2/c1-4-19-13(3)16(12(2)17-19)24(20,21)18-8-7-15(23-11-9-18)14-6-5-10-22-14/h5-6,10,15H,4,7-9,11H2,1-3H3
InChIKeyYPXOKWXPERSIOH-UHFFFAOYSA-N
MW369.51 g/mol
LogP2.98
Rot. Bonds4

About 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane

4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane (PubChem CID 90632556) has the molecular formula C16H23N3O3S2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane.

Molecular Properties

Compound Name4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane
PubChem CID90632556
Molecular FormulaC16H23N3O3S2
Molecular Weight369.51 g/mol
Exact Mass369.12
IUPAC Name4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane
SMILESCCn1nc(C)c(S(=O)(=O)N2CCSC(c3ccco3)CC2)c1C
InChIInChI=1S/C16H23N3O3S2/c1-4-19-13(3)16(12(2)17-19)24(20,21)18-8-7-15(23-11-9-18)14-6-5-10-22-14/h5-6,10,15H,4,7-9,11H2,1-3H3
InChIKeyYPXOKWXPERSIOH-UHFFFAOYSA-N
XLogP2.98
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane?
The IUPAC name of 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane (CID 90632556) is 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane.
What is the SMILES notation for 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane?
The canonical SMILES for 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane is CCn1nc(C)c(S(=O)(=O)N2CCSC(c3ccco3)CC2)c1C.
What is the InChIKey of 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane?
The InChIKey is YPXOKWXPERSIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S2/c1-4-19-13(3)16(12(2)17-19)24(20,21)18-8-7-15(23-11-9-18)14-6-5-10-22-14/h5-6,10,15H,4,7-9,11H2,1-3H3.
What are the key properties of 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane?
4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane has a molecular weight of 369.51 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane is sourced from PubChem (CID 90632556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).