N-[1-(1-adamantyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide

C23H31N5O2S — CID 126457238

IUPACN-[1-(1-adamantyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide
SMILESCc1cc(=O)n2nc(N3CCCC3C(=O)NC(C)C34CC5CC(CC(C5)C3)C4)sc2n1
InChIInChI=1S/C23H31N5O2S/c1-13-6-19(29)28-21(24-13)31-22(26-28)27-5-3-4-18(27)20(30)25-14(2)23-10-15-7-16(11-23)9-17(8-15)12-23/h6,14-18H,3-5,7-12H2,1-2H3,(H,25,30)
InChIKeyJIDRMDVTGQGVPT-UHFFFAOYSA-N
MW441.60 g/mol
LogP3.15
Rot. Bonds4

About N-[1-(1-adamantyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide

N-[1-(1-adamantyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide (PubChem CID 126457238) has the molecular formula C23H31N5O2S and a molecular weight of 441.60 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide
PubChem CID126457238
Molecular FormulaC23H31N5O2S
Molecular Weight441.60 g/mol
Exact Mass441.22
IUPAC NameN-[1-(1-adamantyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide
SMILESCc1cc(=O)n2nc(N3CCCC3C(=O)NC(C)C34CC5CC(CC(C5)C3)C4)sc2n1
InChIInChI=1S/C23H31N5O2S/c1-13-6-19(29)28-21(24-13)31-22(26-28)27-5-3-4-18(27)20(30)25-14(2)23-10-15-7-16(11-23)9-17(8-15)12-23/h6,14-18H,3-5,7-12H2,1-2H3,(H,25,30)
InChIKeyJIDRMDVTGQGVPT-UHFFFAOYSA-N
XLogP3.15
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide (CID 126457238) is N-[1-(1-adamantyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide is Cc1cc(=O)n2nc(N3CCCC3C(=O)NC(C)C34CC5CC(CC(C5)C3)C4)sc2n1.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is JIDRMDVTGQGVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2S/c1-13-6-19(29)28-21(24-13)31-22(26-28)27-5-3-4-18(27)20(30)25-14(2)23-10-15-7-16(11-23)9-17(8-15)12-23/h6,14-18H,3-5,7-12H2,1-2H3,(H,25,30).
What are the key properties of N-[1-(1-adamantyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide?
N-[1-(1-adamantyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 441.60 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 126457238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).