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

C21H23F2N5O2S — CID 95917972

IUPAC1-[6-[(3,4-difluorophenyl)methyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide
SMILESCC(C)NC(=O)C1CCN(c2nc3ncn(Cc4ccc(F)c(F)c4)c(=O)c3s2)CC1
InChIInChI=1S/C21H23F2N5O2S/c1-12(2)25-19(29)14-5-7-27(8-6-14)21-26-18-17(31-21)20(30)28(11-24-18)10-13-3-4-15(22)16(23)9-13/h3-4,9,11-12,14H,5-8,10H2,1-2H3,(H,25,29)
InChIKeyMNBVHCRPWWIQHV-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.92
Rot. Bonds5

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

1-[6-[(3,4-difluorophenyl)methyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide (PubChem CID 95917972) has the molecular formula C21H23F2N5O2S and a molecular weight of 447.51 g/mol. Its IUPAC name is 1-[6-[(3,4-difluorophenyl)methyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[6-[(3,4-difluorophenyl)methyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide
PubChem CID95917972
Molecular FormulaC21H23F2N5O2S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name1-[6-[(3,4-difluorophenyl)methyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide
SMILESCC(C)NC(=O)C1CCN(c2nc3ncn(Cc4ccc(F)c(F)c4)c(=O)c3s2)CC1
InChIInChI=1S/C21H23F2N5O2S/c1-12(2)25-19(29)14-5-7-27(8-6-14)21-26-18-17(31-21)20(30)28(11-24-18)10-13-3-4-15(22)16(23)9-13/h3-4,9,11-12,14H,5-8,10H2,1-2H3,(H,25,29)
InChIKeyMNBVHCRPWWIQHV-UHFFFAOYSA-N
XLogP2.92
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopropyl-1-[6-[(3,4-difluorophenyl)methyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 110278241
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
6-[(3-fluorophenyl)methyl]-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 95920527
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
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
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-[(4-methylphenyl)methylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide
CID 92883858
1-[6-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-4-carboxamide
CID 53129062
(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-(2-amino-2-oxoethyl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-4-carboxamide
CID 53129111
(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
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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(3,4-difluorophenyl)methyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide?
The IUPAC name of 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) is 1-[6-[(3,4-difluorophenyl)methyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[6-[(3,4-difluorophenyl)methyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-[6-[(3,4-difluorophenyl)methyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide is CC(C)NC(=O)C1CCN(c2nc3ncn(Cc4ccc(F)c(F)c4)c(=O)c3s2)CC1.
What is the InChIKey of 1-[6-[(3,4-difluorophenyl)methyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide?
The InChIKey is MNBVHCRPWWIQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O2S/c1-12(2)25-19(29)14-5-7-27(8-6-14)21-26-18-17(31-21)20(30)28(11-24-18)10-13-3-4-15(22)16(23)9-13/h3-4,9,11-12,14H,5-8,10H2,1-2H3,(H,25,29).
What are the key properties of 1-[6-[(3,4-difluorophenyl)methyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide?
1-[6-[(3,4-difluorophenyl)methyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide has a molecular weight of 447.51 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(3,4-difluorophenyl)methyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide is sourced from PubChem (CID 95917972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).