N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide

C18H23N5O2S2 — CID 55783795

IUPACN-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
SMILESCc1cc(C)n(CC(C)CNC(=O)CSCc2cc(=O)n3ccsc3n2)n1
InChIInChI=1S/C18H23N5O2S2/c1-12(9-23-14(3)6-13(2)21-23)8-19-16(24)11-26-10-15-7-17(25)22-4-5-27-18(22)20-15/h4-7,12H,8-11H2,1-3H3,(H,19,24)
InChIKeyCPPGWXYATCWWQE-UHFFFAOYSA-N
MW405.55 g/mol
LogP2.26
Rot. Bonds8

About N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide

N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide (PubChem CID 55783795) has the molecular formula C18H23N5O2S2 and a molecular weight of 405.55 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
PubChem CID55783795
Molecular FormulaC18H23N5O2S2
Molecular Weight405.55 g/mol
Exact Mass405.13
IUPAC NameN-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
SMILESCc1cc(C)n(CC(C)CNC(=O)CSCc2cc(=O)n3ccsc3n2)n1
InChIInChI=1S/C18H23N5O2S2/c1-12(9-23-14(3)6-13(2)21-23)8-19-16(24)11-26-10-15-7-17(25)22-4-5-27-18(22)20-15/h4-7,12H,8-11H2,1-3H3,(H,19,24)
InChIKeyCPPGWXYATCWWQE-UHFFFAOYSA-N
XLogP2.26
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide?
The IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide (CID 55783795) is N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide is Cc1cc(C)n(CC(C)CNC(=O)CSCc2cc(=O)n3ccsc3n2)n1.
What is the InChIKey of N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide?
The InChIKey is CPPGWXYATCWWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S2/c1-12(9-23-14(3)6-13(2)21-23)8-19-16(24)11-26-10-15-7-17(25)22-4-5-27-18(22)20-15/h4-7,12H,8-11H2,1-3H3,(H,19,24).
What are the key properties of N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide?
N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide has a molecular weight of 405.55 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 55783795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).