1-[7-oxo-6-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide

C21H26N6O3S2 — CID 53129174

IUPAC1-[7-oxo-6-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide
SMILESCC(C)NC(=O)C1CCN(c2nc3ncn(CC(=O)NCc4cccs4)c(=O)c3s2)CC1
InChIInChI=1S/C21H26N6O3S2/c1-13(2)24-19(29)14-5-7-26(8-6-14)21-25-18-17(32-21)20(30)27(12-23-18)11-16(28)22-10-15-4-3-9-31-15/h3-4,9,12-14H,5-8,10-11H2,1-2H3,(H,22,28)(H,24,29)
InChIKeyNLGFLVHKPIBAGZ-UHFFFAOYSA-N
MW474.61 g/mol
LogP1.97
Rot. Bonds7

About 1-[7-oxo-6-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide

1-[7-oxo-6-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide (PubChem CID 53129174) has the molecular formula C21H26N6O3S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 1-[7-oxo-6-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[7-oxo-6-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide
PubChem CID53129174
Molecular FormulaC21H26N6O3S2
Molecular Weight474.61 g/mol
Exact Mass474.15
IUPAC Name1-[7-oxo-6-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide
SMILESCC(C)NC(=O)C1CCN(c2nc3ncn(CC(=O)NCc4cccs4)c(=O)c3s2)CC1
InChIInChI=1S/C21H26N6O3S2/c1-13(2)24-19(29)14-5-7-26(8-6-14)21-25-18-17(32-21)20(30)27(12-23-18)11-16(28)22-10-15-4-3-9-31-15/h3-4,9,12-14H,5-8,10-11H2,1-2H3,(H,22,28)(H,24,29)
InChIKeyNLGFLVHKPIBAGZ-UHFFFAOYSA-N
XLogP1.97
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[7-oxo-6-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide with MolForge

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Related Compounds

1-[7-oxo-6-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide
CID 46391334
1-[7-oxo-6-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 95092239
1-[6-[2-(3,4-dimethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 53129142
(3S)-1-[6-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide
CID 92883858
N-ethyl-1-[6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide
CID 53129061
(3S)-1-[6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide
CID 92883860
(3S)-1-[6-(2-anilino-2-oxoethyl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide
CID 92883816
(3S)-1-[6-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide
CID 93046448
1-[6-[(3,4-difluorophenyl)methyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 95917972
N-ethyl-1-[7-oxo-6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide
CID 53129021
(3R)-1-[7-oxo-6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide
CID 92883817
N-butan-2-yl-2-(7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 51369155

Frequently Asked Questions

What is the IUPAC name of 1-[7-oxo-6-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide?
The IUPAC name of 1-[7-oxo-6-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide (CID 53129174) is 1-[7-oxo-6-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[7-oxo-6-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-[7-oxo-6-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide is CC(C)NC(=O)C1CCN(c2nc3ncn(CC(=O)NCc4cccs4)c(=O)c3s2)CC1.
What is the InChIKey of 1-[7-oxo-6-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide?
The InChIKey is NLGFLVHKPIBAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3S2/c1-13(2)24-19(29)14-5-7-26(8-6-14)21-25-18-17(32-21)20(30)27(12-23-18)11-16(28)22-10-15-4-3-9-31-15/h3-4,9,12-14H,5-8,10-11H2,1-2H3,(H,22,28)(H,24,29).
What are the key properties of 1-[7-oxo-6-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide?
1-[7-oxo-6-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide has a molecular weight of 474.61 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-oxo-6-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide is sourced from PubChem (CID 53129174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).