1-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide

C21H26N6O4S — CID 46391283

IUPAC1-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide
SMILESCCCNC(=O)C1CCCN(c2nc3ncn(CC(=O)NCc4ccco4)c(=O)c3s2)C1
InChIInChI=1S/C21H26N6O4S/c1-2-7-22-19(29)14-5-3-8-26(11-14)21-25-18-17(32-21)20(30)27(13-24-18)12-16(28)23-10-15-6-4-9-31-15/h4,6,9,13-14H,2-3,5,7-8,10-12H2,1H3,(H,22,29)(H,23,28)
InChIKeyLIWPVEGZHYBKCC-UHFFFAOYSA-N
MW458.54 g/mol
LogP1.50
Rot. Bonds8

About 1-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide

1-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide (PubChem CID 46391283) has the molecular formula C21H26N6O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is 1-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide
PubChem CID46391283
Molecular FormulaC21H26N6O4S
Molecular Weight458.54 g/mol
Exact Mass458.17
IUPAC Name1-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide
SMILESCCCNC(=O)C1CCCN(c2nc3ncn(CC(=O)NCc4ccco4)c(=O)c3s2)C1
InChIInChI=1S/C21H26N6O4S/c1-2-7-22-19(29)14-5-3-8-26(11-14)21-25-18-17(32-21)20(30)27(13-24-18)12-16(28)23-10-15-6-4-9-31-15/h4,6,9,13-14H,2-3,5,7-8,10-12H2,1H3,(H,22,29)(H,23,28)
InChIKeyLIWPVEGZHYBKCC-UHFFFAOYSA-N
XLogP1.50
TPSA122.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(3S)-1-[6-(2-anilino-2-oxoethyl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide
CID 92883726
(3R)-1-[6-[2-(4-ethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide
CID 92883763
1-[6-[2-(4-ethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide
CID 46391274
(3R)-1-[7-oxo-6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide
CID 92883727
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-[6-[2-(butan-2-ylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide
CID 46391238
N-ethyl-1-[6-[2-(2-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 46391200
(3R)-1-[6-[2-(3,4-dimethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide
CID 92883649
(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
(3S)-1-[6-[2-(2-bromoanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide
CID 95394470
(3S)-N-ethyl-1-[7-oxo-6-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 95182141
(3R)-N-ethyl-1-[6-[2-(4-methoxyanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92883653

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide?
The IUPAC name of 1-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide (CID 46391283) is 1-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide?
The canonical SMILES for 1-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide is CCCNC(=O)C1CCCN(c2nc3ncn(CC(=O)NCc4ccco4)c(=O)c3s2)C1.
What is the InChIKey of 1-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide?
The InChIKey is LIWPVEGZHYBKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4S/c1-2-7-22-19(29)14-5-3-8-26(11-14)21-25-18-17(32-21)20(30)27(13-24-18)12-16(28)23-10-15-6-4-9-31-15/h4,6,9,13-14H,2-3,5,7-8,10-12H2,1H3,(H,22,29)(H,23,28).
What are the key properties of 1-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide?
1-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide has a molecular weight of 458.54 g/mol, XLogP of 1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide is sourced from PubChem (CID 46391283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).