(3R)-3-(3,5-dimethylpyrazol-1-yl)-N-(2-thiomorpholin-4-ylsulfonylethyl)butanamide

C15H26N4O3S2 — CID 129342245

IUPAC(3R)-3-(3,5-dimethylpyrazol-1-yl)-N-(2-thiomorpholin-4-ylsulfonylethyl)butanamide
SMILESCc1cc(C)n([C@H](C)CC(=O)NCCS(=O)(=O)N2CCSCC2)n1
InChIInChI=1S/C15H26N4O3S2/c1-12-10-13(2)19(17-12)14(3)11-15(20)16-4-9-24(21,22)18-5-7-23-8-6-18/h10,14H,4-9,11H2,1-3H3,(H,16,20)/t14-/m1/s1
InChIKeyAYQYVMLEBYVDEX-CQSZACIVSA-N
MW374.53 g/mol
LogP0.95
Rot. Bonds7

About (3R)-3-(3,5-dimethylpyrazol-1-yl)-N-(2-thiomorpholin-4-ylsulfonylethyl)butanamide

(3R)-3-(3,5-dimethylpyrazol-1-yl)-N-(2-thiomorpholin-4-ylsulfonylethyl)butanamide (PubChem CID 129342245) has the molecular formula C15H26N4O3S2 and a molecular weight of 374.53 g/mol. Its IUPAC name is (3R)-3-(3,5-dimethylpyrazol-1-yl)-N-(2-thiomorpholin-4-ylsulfonylethyl)butanamide.

Molecular Properties

Compound Name(3R)-3-(3,5-dimethylpyrazol-1-yl)-N-(2-thiomorpholin-4-ylsulfonylethyl)butanamide
PubChem CID129342245
Molecular FormulaC15H26N4O3S2
Molecular Weight374.53 g/mol
Exact Mass374.14
IUPAC Name(3R)-3-(3,5-dimethylpyrazol-1-yl)-N-(2-thiomorpholin-4-ylsulfonylethyl)butanamide
SMILESCc1cc(C)n([C@H](C)CC(=O)NCCS(=O)(=O)N2CCSCC2)n1
InChIInChI=1S/C15H26N4O3S2/c1-12-10-13(2)19(17-12)14(3)11-15(20)16-4-9-24(21,22)18-5-7-23-8-6-18/h10,14H,4-9,11H2,1-3H3,(H,16,20)/t14-/m1/s1
InChIKeyAYQYVMLEBYVDEX-CQSZACIVSA-N
XLogP0.95
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,5-dimethylpyrazol-1-yl)-N-(2-thiomorpholin-4-ylsulfonylethyl)butanamide?
The IUPAC name of (3R)-3-(3,5-dimethylpyrazol-1-yl)-N-(2-thiomorpholin-4-ylsulfonylethyl)butanamide (CID 129342245) is (3R)-3-(3,5-dimethylpyrazol-1-yl)-N-(2-thiomorpholin-4-ylsulfonylethyl)butanamide.
What is the SMILES notation for (3R)-3-(3,5-dimethylpyrazol-1-yl)-N-(2-thiomorpholin-4-ylsulfonylethyl)butanamide?
The canonical SMILES for (3R)-3-(3,5-dimethylpyrazol-1-yl)-N-(2-thiomorpholin-4-ylsulfonylethyl)butanamide is Cc1cc(C)n([C@H](C)CC(=O)NCCS(=O)(=O)N2CCSCC2)n1.
What is the InChIKey of (3R)-3-(3,5-dimethylpyrazol-1-yl)-N-(2-thiomorpholin-4-ylsulfonylethyl)butanamide?
The InChIKey is AYQYVMLEBYVDEX-CQSZACIVSA-N. The full InChI is InChI=1S/C15H26N4O3S2/c1-12-10-13(2)19(17-12)14(3)11-15(20)16-4-9-24(21,22)18-5-7-23-8-6-18/h10,14H,4-9,11H2,1-3H3,(H,16,20)/t14-/m1/s1.
What are the key properties of (3R)-3-(3,5-dimethylpyrazol-1-yl)-N-(2-thiomorpholin-4-ylsulfonylethyl)butanamide?
(3R)-3-(3,5-dimethylpyrazol-1-yl)-N-(2-thiomorpholin-4-ylsulfonylethyl)butanamide has a molecular weight of 374.53 g/mol, XLogP of 0.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,5-dimethylpyrazol-1-yl)-N-(2-thiomorpholin-4-ylsulfonylethyl)butanamide is sourced from PubChem (CID 129342245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).