(3R)-1-[6-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide

About (3R)-1-[6-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide

(3R)-1-[6-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide (PubChem CID 92896879) has the molecular formula C22H30N6O3S and a molecular weight of 458.59 g/mol. Its IUPAC name is (3R)-1-[6-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name	(3R)-1-[6-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide
PubChem CID	92896879
Molecular Formula	C22H30N6O3S
Molecular Weight	458.59 g/mol
Exact Mass	458.21
IUPAC Name	(3R)-1-[6-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide
SMILES	CNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)NCCC4=CCCCC4)c(=O)c3s2)C1
InChI	InChI=1S/C22H30N6O3S/c1-23-20(30)16-8-5-11-27(12-16)22-26-19-18(32-22)21(31)28(14-25-19)13-17(29)24-10-9-15-6-3-2-4-7-15/h6,14,16H,2-5,7-13H2,1H3,(H,23,30)(H,24,29)/t16-/m1/s1
InChIKey	UXIUJWMJWYKMGU-MRXNPFEDSA-N
XLogP	1.82
TPSA	109.22 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.59
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[6-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide?

The IUPAC name of (3R)-1-[6-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide (CID 92896879) is (3R)-1-[6-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide.

What is the SMILES notation for (3R)-1-[6-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide?

The canonical SMILES for (3R)-1-[6-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide is CNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)NCCC4=CCCCC4)c(=O)c3s2)C1.

What is the InChIKey of (3R)-1-[6-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide?

The InChIKey is UXIUJWMJWYKMGU-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H30N6O3S/c1-23-20(30)16-8-5-11-27(12-16)22-26-19-18(32-22)21(31)28(14-25-19)13-17(29)24-10-9-15-6-3-2-4-7-15/h6,14,16H,2-5,7-13H2,1H3,(H,23,30)(H,24,29)/t16-/m1/s1.

What are the key properties of (3R)-1-[6-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide?

(3R)-1-[6-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide has a molecular weight of 458.59 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[6-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 92896879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).