2-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C21H19N5O2S — CID 146153070

IUPAC2-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESC#CCCC1(CCNC(=O)c2cnc3sc(Cc4ccccc4)cn3c2=O)N=N1
InChIInChI=1S/C21H19N5O2S/c1-2-3-9-21(24-25-21)10-11-22-18(27)17-13-23-20-26(19(17)28)14-16(29-20)12-15-7-5-4-6-8-15/h1,4-8,13-14H,3,9-12H2,(H,22,27)
InChIKeyHTSBUIHAOFSTHM-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.04
Rot. Bonds8

About 2-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

2-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 146153070) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID146153070
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name2-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESC#CCCC1(CCNC(=O)c2cnc3sc(Cc4ccccc4)cn3c2=O)N=N1
InChIInChI=1S/C21H19N5O2S/c1-2-3-9-21(24-25-21)10-11-22-18(27)17-13-23-20-26(19(17)28)14-16(29-20)12-15-7-5-4-6-8-15/h1,4-8,13-14H,3,9-12H2,(H,22,27)
InChIKeyHTSBUIHAOFSTHM-UHFFFAOYSA-N
XLogP3.04
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 146153070) is 2-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is C#CCCC1(CCNC(=O)c2cnc3sc(Cc4ccccc4)cn3c2=O)N=N1.
What is the InChIKey of 2-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is HTSBUIHAOFSTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-2-3-9-21(24-25-21)10-11-22-18(27)17-13-23-20-26(19(17)28)14-16(29-20)12-15-7-5-4-6-8-15/h1,4-8,13-14H,3,9-12H2,(H,22,27).
What are the key properties of 2-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
2-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 405.48 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 146153070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).