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

C19H25N5O2S — CID 20893107

IUPACN-[2-(cyclohexen-1-yl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide
SMILESCc1cc(=O)n2nc(N3CCCC3C(=O)NCCC3=CCCCC3)sc2n1
InChIInChI=1S/C19H25N5O2S/c1-13-12-16(25)24-18(21-13)27-19(22-24)23-11-5-8-15(23)17(26)20-10-9-14-6-3-2-4-7-14/h6,12,15H,2-5,7-11H2,1H3,(H,20,26)
InChIKeyUDBCUZWOUCODLM-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.43
Rot. Bonds5

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

N-[2-(cyclohexen-1-yl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide (PubChem CID 20893107) has the molecular formula C19H25N5O2S and a molecular weight of 387.51 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide
PubChem CID20893107
Molecular FormulaC19H25N5O2S
Molecular Weight387.51 g/mol
Exact Mass387.17
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide
SMILESCc1cc(=O)n2nc(N3CCCC3C(=O)NCCC3=CCCCC3)sc2n1
InChIInChI=1S/C19H25N5O2S/c1-13-12-16(25)24-18(21-13)27-19(22-24)23-11-5-8-15(23)17(26)20-10-9-14-6-3-2-4-7-14/h6,12,15H,2-5,7-11H2,1H3,(H,20,26)
InChIKeyUDBCUZWOUCODLM-UHFFFAOYSA-N
XLogP2.43
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide (CID 20893107) is N-[2-(cyclohexen-1-yl)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-[2-(cyclohexen-1-yl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)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)NCCC3=CCCCC3)sc2n1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is UDBCUZWOUCODLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2S/c1-13-12-16(25)24-18(21-13)27-19(22-24)23-11-5-8-15(23)17(26)20-10-9-14-6-3-2-4-7-14/h6,12,15H,2-5,7-11H2,1H3,(H,20,26).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 387.51 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 20893107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).