4-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C17H25N3O3S2 — CID 135634423

IUPAC4-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(C2CCS(=O)(=O)C2)c2c1C(C1CCCCC1)SCC(=O)N2
InChIInChI=1S/C17H25N3O3S2/c1-11-15-16(12-5-3-2-4-6-12)24-9-14(21)18-17(15)20(19-11)13-7-8-25(22,23)10-13/h12-13,16H,2-10H2,1H3,(H,18,21)
InChIKeyNFGTZAPBENLOEK-UHFFFAOYSA-N
MW383.54 g/mol
LogP2.86
Rot. Bonds2

About 4-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

4-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135634423) has the molecular formula C17H25N3O3S2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 4-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135634423
Molecular FormulaC17H25N3O3S2
Molecular Weight383.54 g/mol
Exact Mass383.13
IUPAC Name4-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(C2CCS(=O)(=O)C2)c2c1C(C1CCCCC1)SCC(=O)N2
InChIInChI=1S/C17H25N3O3S2/c1-11-15-16(12-5-3-2-4-6-12)24-9-14(21)18-17(15)20(19-11)13-7-8-25(22,23)10-13/h12-13,16H,2-10H2,1H3,(H,18,21)
InChIKeyNFGTZAPBENLOEK-UHFFFAOYSA-N
XLogP2.86
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135634423) is 4-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(C2CCS(=O)(=O)C2)c2c1C(C1CCCCC1)SCC(=O)N2.
What is the InChIKey of 4-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is NFGTZAPBENLOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S2/c1-11-15-16(12-5-3-2-4-6-12)24-9-14(21)18-17(15)20(19-11)13-7-8-25(22,23)10-13/h12-13,16H,2-10H2,1H3,(H,18,21).
What are the key properties of 4-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
4-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 383.54 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135634423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).