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

C21H22F2N6O3S — CID 46391210

IUPAC1-[6-[2-(2,5-difluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide
SMILESCCNC(=O)C1CCCN(c2nc3ncn(CC(=O)Nc4cc(F)ccc4F)c(=O)c3s2)C1
InChIInChI=1S/C21H22F2N6O3S/c1-2-24-19(31)12-4-3-7-28(9-12)21-27-18-17(33-21)20(32)29(11-25-18)10-16(30)26-15-8-13(22)5-6-14(15)23/h5-6,8,11-12H,2-4,7,9-10H2,1H3,(H,24,31)(H,26,30)
InChIKeyCRDIPPJZCFYCIW-UHFFFAOYSA-N
MW476.51 g/mol
LogP2.12
Rot. Bonds6

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

1-[6-[2-(2,5-difluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide (PubChem CID 46391210) has the molecular formula C21H22F2N6O3S and a molecular weight of 476.51 g/mol. Its IUPAC name is 1-[6-[2-(2,5-difluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[6-[2-(2,5-difluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide
PubChem CID46391210
Molecular FormulaC21H22F2N6O3S
Molecular Weight476.51 g/mol
Exact Mass476.14
IUPAC Name1-[6-[2-(2,5-difluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide
SMILESCCNC(=O)C1CCCN(c2nc3ncn(CC(=O)Nc4cc(F)ccc4F)c(=O)c3s2)C1
InChIInChI=1S/C21H22F2N6O3S/c1-2-24-19(31)12-4-3-7-28(9-12)21-27-18-17(33-21)20(32)29(11-25-18)10-16(30)26-15-8-13(22)5-6-14(15)23/h5-6,8,11-12H,2-4,7,9-10H2,1H3,(H,24,31)(H,26,30)
InChIKeyCRDIPPJZCFYCIW-UHFFFAOYSA-N
XLogP2.12
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
N-(2,5-difluorophenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 95182103
1-[6-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide
CID 46391166
(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
(3R)-1-[6-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide
CID 95182721
(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
(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
(3S)-N-ethyl-1-[6-[2-(3-ethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92883674
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
(3R)-1-[6-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide
CID 92883523
(3R)-1-[6-[2-(3-cyanoanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide
CID 95182158
(3S)-1-[6-[2-(4-butylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide
CID 92883708

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(2,5-difluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide?
The IUPAC name of 1-[6-[2-(2,5-difluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide (CID 46391210) is 1-[6-[2-(2,5-difluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[6-[2-(2,5-difluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide?
The canonical SMILES for 1-[6-[2-(2,5-difluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide is CCNC(=O)C1CCCN(c2nc3ncn(CC(=O)Nc4cc(F)ccc4F)c(=O)c3s2)C1.
What is the InChIKey of 1-[6-[2-(2,5-difluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide?
The InChIKey is CRDIPPJZCFYCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O3S/c1-2-24-19(31)12-4-3-7-28(9-12)21-27-18-17(33-21)20(32)29(11-25-18)10-16(30)26-15-8-13(22)5-6-14(15)23/h5-6,8,11-12H,2-4,7,9-10H2,1H3,(H,24,31)(H,26,30).
What are the key properties of 1-[6-[2-(2,5-difluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide?
1-[6-[2-(2,5-difluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide has a molecular weight of 476.51 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(2,5-difluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide is sourced from PubChem (CID 46391210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).