2-benzylsulfanyl-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]acetamide

C19H22N4OS — CID 90620539

IUPAC2-benzylsulfanyl-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]acetamide
SMILESCc1cc2ncc(CCCNC(=O)CSCc3ccccc3)cn2n1
InChIInChI=1S/C19H22N4OS/c1-15-10-18-21-11-17(12-23(18)22-15)8-5-9-20-19(24)14-25-13-16-6-3-2-4-7-16/h2-4,6-7,10-12H,5,8-9,13-14H2,1H3,(H,20,24)
InChIKeyQNNVOMBBSZEEHA-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.02
Rot. Bonds8

About 2-benzylsulfanyl-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]acetamide

2-benzylsulfanyl-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]acetamide (PubChem CID 90620539) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]acetamide
PubChem CID90620539
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name2-benzylsulfanyl-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]acetamide
SMILESCc1cc2ncc(CCCNC(=O)CSCc3ccccc3)cn2n1
InChIInChI=1S/C19H22N4OS/c1-15-10-18-21-11-17(12-23(18)22-15)8-5-9-20-19(24)14-25-13-16-6-3-2-4-7-16/h2-4,6-7,10-12H,5,8-9,13-14H2,1H3,(H,20,24)
InChIKeyQNNVOMBBSZEEHA-UHFFFAOYSA-N
XLogP3.02
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.02
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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Related Compounds

N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]-2-naphthalen-1-ylacetamide
CID 90620692
3-(1,3-dioxoisoindol-2-yl)-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide
CID 90620660
2-methyl-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide
CID 90620689
N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]-2-pyrazol-1-ylacetamide
CID 90620641
N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 73168295
6-(1,3-dioxoisoindol-2-yl)-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]hexanamide
CID 90620619
2-(4-fluorophenoxy)-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]acetamide
CID 90620524
2-methyl-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 90620527
N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]-3-(4-nitrophenyl)propanamide
CID 90620614
1-(2-ethoxyphenyl)-3-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]urea
CID 90620739
2,4-dichloro-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]benzamide
CID 90620671
2-benzylsulfanyl-N-[2-[(2-benzylsulfanylacetyl)amino]ethyl]acetamide
CID 7784841

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]acetamide?
The IUPAC name of 2-benzylsulfanyl-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]acetamide (CID 90620539) is 2-benzylsulfanyl-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]acetamide is Cc1cc2ncc(CCCNC(=O)CSCc3ccccc3)cn2n1.
What is the InChIKey of 2-benzylsulfanyl-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]acetamide?
The InChIKey is QNNVOMBBSZEEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-15-10-18-21-11-17(12-23(18)22-15)8-5-9-20-19(24)14-25-13-16-6-3-2-4-7-16/h2-4,6-7,10-12H,5,8-9,13-14H2,1H3,(H,20,24).
What are the key properties of 2-benzylsulfanyl-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]acetamide?
2-benzylsulfanyl-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]acetamide has a molecular weight of 354.48 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]acetamide is sourced from PubChem (CID 90620539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).