(3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methanone

C16H23N3O3S — CID 136567193

IUPAC(3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methanone
SMILESCn1nc2c(c1C(=O)N1CCCS(=O)(=O)CC1C1CC1)CCC2
InChIInChI=1S/C16H23N3O3S/c1-18-15(12-4-2-5-13(12)17-18)16(20)19-8-3-9-23(21,22)10-14(19)11-6-7-11/h11,14H,2-10H2,1H3
InChIKeyNQPICPHHLVIJSR-UHFFFAOYSA-N
MW337.45 g/mol
LogP0.95
Rot. Bonds2

About (3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methanone

(3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methanone (PubChem CID 136567193) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is (3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methanone.

Molecular Properties

Compound Name(3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methanone
PubChem CID136567193
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name(3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methanone
SMILESCn1nc2c(c1C(=O)N1CCCS(=O)(=O)CC1C1CC1)CCC2
InChIInChI=1S/C16H23N3O3S/c1-18-15(12-4-2-5-13(12)17-18)16(20)19-8-3-9-23(21,22)10-14(19)11-6-7-11/h11,14H,2-10H2,1H3
InChIKeyNQPICPHHLVIJSR-UHFFFAOYSA-N
XLogP0.95
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methanone?
The IUPAC name of (3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methanone (CID 136567193) is (3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methanone.
What is the SMILES notation for (3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methanone?
The canonical SMILES for (3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methanone is Cn1nc2c(c1C(=O)N1CCCS(=O)(=O)CC1C1CC1)CCC2.
What is the InChIKey of (3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methanone?
The InChIKey is NQPICPHHLVIJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-18-15(12-4-2-5-13(12)17-18)16(20)19-8-3-9-23(21,22)10-14(19)11-6-7-11/h11,14H,2-10H2,1H3.
What are the key properties of (3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methanone?
(3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methanone has a molecular weight of 337.45 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methanone is sourced from PubChem (CID 136567193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).