N-methyl-1-[7-oxo-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide

C21H21F3N6O3S — CID 46391164

IUPACN-methyl-1-[7-oxo-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCNC(=O)C1CCCN(c2nc3ncn(CC(=O)Nc4ccccc4C(F)(F)F)c(=O)c3s2)C1
InChIInChI=1S/C21H21F3N6O3S/c1-25-18(32)12-5-4-8-29(9-12)20-28-17-16(34-20)19(33)30(11-26-17)10-15(31)27-14-7-3-2-6-13(14)21(22,23)24/h2-3,6-7,11-12H,4-5,8-10H2,1H3,(H,25,32)(H,27,31)
InChIKeyNPMDEQKFFGLERW-UHFFFAOYSA-N
MW494.50 g/mol
LogP2.47
Rot. Bonds5

About N-methyl-1-[7-oxo-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide

N-methyl-1-[7-oxo-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide (PubChem CID 46391164) has the molecular formula C21H21F3N6O3S and a molecular weight of 494.50 g/mol. Its IUPAC name is N-methyl-1-[7-oxo-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-methyl-1-[7-oxo-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
PubChem CID46391164
Molecular FormulaC21H21F3N6O3S
Molecular Weight494.50 g/mol
Exact Mass494.13
IUPAC NameN-methyl-1-[7-oxo-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCNC(=O)C1CCCN(c2nc3ncn(CC(=O)Nc4ccccc4C(F)(F)F)c(=O)c3s2)C1
InChIInChI=1S/C21H21F3N6O3S/c1-25-18(32)12-5-4-8-29(9-12)20-28-17-16(34-20)19(33)30(11-26-17)10-15(31)27-14-7-3-2-6-13(14)21(22,23)24/h2-3,6-7,11-12H,4-5,8-10H2,1H3,(H,25,32)(H,27,31)
InChIKeyNPMDEQKFFGLERW-UHFFFAOYSA-N
XLogP2.47
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(3R)-1-[6-[2-(2-ethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide
CID 92883535
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
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-(5-chloro-2-methylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide
CID 92883523
(3S)-1-[6-[2-(4-ethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide
CID 92883558
1-[6-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide
CID 46391153
(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
1-[6-[2-(4-ethoxyanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide
CID 46391148
1-[6-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide
CID 46391188
(3R)-1-[6-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide
CID 92883595
(3S)-1-[6-(2-anilino-2-oxoethyl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide
CID 92883726

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[7-oxo-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The IUPAC name of N-methyl-1-[7-oxo-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide (CID 46391164) is N-methyl-1-[7-oxo-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-methyl-1-[7-oxo-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for N-methyl-1-[7-oxo-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide is CNC(=O)C1CCCN(c2nc3ncn(CC(=O)Nc4ccccc4C(F)(F)F)c(=O)c3s2)C1.
What is the InChIKey of N-methyl-1-[7-oxo-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The InChIKey is NPMDEQKFFGLERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O3S/c1-25-18(32)12-5-4-8-29(9-12)20-28-17-16(34-20)19(33)30(11-26-17)10-15(31)27-14-7-3-2-6-13(14)21(22,23)24/h2-3,6-7,11-12H,4-5,8-10H2,1H3,(H,25,32)(H,27,31).
What are the key properties of N-methyl-1-[7-oxo-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide?
N-methyl-1-[7-oxo-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide has a molecular weight of 494.50 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[7-oxo-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 46391164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).