(2S)-N-(3-butylsulfanylpropyl)-2-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide

C18H30N4O2S — CID 92706859

IUPAC(2S)-N-(3-butylsulfanylpropyl)-2-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide
SMILESCCCCSCCCNC(=O)[C@H](CC)N1C(=O)CCn2nc(C)cc21
InChIInChI=1S/C18H30N4O2S/c1-4-6-11-25-12-7-9-19-18(24)15(5-2)22-16-13-14(3)20-21(16)10-8-17(22)23/h13,15H,4-12H2,1-3H3,(H,19,24)/t15-/m0/s1
InChIKeyJMKQUAFYKMKFLO-HNNXBMFYSA-N
MW366.53 g/mol
LogP2.75
Rot. Bonds10

About (2S)-N-(3-butylsulfanylpropyl)-2-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide

(2S)-N-(3-butylsulfanylpropyl)-2-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide (PubChem CID 92706859) has the molecular formula C18H30N4O2S and a molecular weight of 366.53 g/mol. Its IUPAC name is (2S)-N-(3-butylsulfanylpropyl)-2-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide.

Molecular Properties

Compound Name(2S)-N-(3-butylsulfanylpropyl)-2-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide
PubChem CID92706859
Molecular FormulaC18H30N4O2S
Molecular Weight366.53 g/mol
Exact Mass366.21
IUPAC Name(2S)-N-(3-butylsulfanylpropyl)-2-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide
SMILESCCCCSCCCNC(=O)[C@H](CC)N1C(=O)CCn2nc(C)cc21
InChIInChI=1S/C18H30N4O2S/c1-4-6-11-25-12-7-9-19-18(24)15(5-2)22-16-13-14(3)20-21(16)10-8-17(22)23/h13,15H,4-12H2,1-3H3,(H,19,24)/t15-/m0/s1
InChIKeyJMKQUAFYKMKFLO-HNNXBMFYSA-N
XLogP2.75
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-butylsulfanylpropyl)-2-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide?
The IUPAC name of (2S)-N-(3-butylsulfanylpropyl)-2-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide (CID 92706859) is (2S)-N-(3-butylsulfanylpropyl)-2-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide.
What is the SMILES notation for (2S)-N-(3-butylsulfanylpropyl)-2-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide?
The canonical SMILES for (2S)-N-(3-butylsulfanylpropyl)-2-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide is CCCCSCCCNC(=O)[C@H](CC)N1C(=O)CCn2nc(C)cc21.
What is the InChIKey of (2S)-N-(3-butylsulfanylpropyl)-2-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide?
The InChIKey is JMKQUAFYKMKFLO-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H30N4O2S/c1-4-6-11-25-12-7-9-19-18(24)15(5-2)22-16-13-14(3)20-21(16)10-8-17(22)23/h13,15H,4-12H2,1-3H3,(H,19,24)/t15-/m0/s1.
What are the key properties of (2S)-N-(3-butylsulfanylpropyl)-2-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide?
(2S)-N-(3-butylsulfanylpropyl)-2-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide has a molecular weight of 366.53 g/mol, XLogP of 2.75, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-butylsulfanylpropyl)-2-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide is sourced from PubChem (CID 92706859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).