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

C21H21F2N5O2S — CID 110278241

IUPACN-cyclopropyl-1-[6-[(3,4-difluorophenyl)methyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
SMILESO=C(NC1CC1)C1CCCN(c2nc3ncn(Cc4ccc(F)c(F)c4)c(=O)c3s2)C1
InChIInChI=1S/C21H21F2N5O2S/c22-15-6-3-12(8-16(15)23)9-28-11-24-18-17(20(28)30)31-21(26-18)27-7-1-2-13(10-27)19(29)25-14-4-5-14/h3,6,8,11,13-14H,1-2,4-5,7,9-10H2,(H,25,29)
InChIKeyROZFFAURDGMHSB-UHFFFAOYSA-N
MW445.50 g/mol
LogP2.67
Rot. Bonds5

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

N-cyclopropyl-1-[6-[(3,4-difluorophenyl)methyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide (PubChem CID 110278241) has the molecular formula C21H21F2N5O2S and a molecular weight of 445.50 g/mol. Its IUPAC name is N-cyclopropyl-1-[6-[(3,4-difluorophenyl)methyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-1-[6-[(3,4-difluorophenyl)methyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
PubChem CID110278241
Molecular FormulaC21H21F2N5O2S
Molecular Weight445.50 g/mol
Exact Mass445.14
IUPAC NameN-cyclopropyl-1-[6-[(3,4-difluorophenyl)methyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
SMILESO=C(NC1CC1)C1CCCN(c2nc3ncn(Cc4ccc(F)c(F)c4)c(=O)c3s2)C1
InChIInChI=1S/C21H21F2N5O2S/c22-15-6-3-12(8-16(15)23)9-28-11-24-18-17(20(28)30)31-21(26-18)27-7-1-2-13(10-27)19(29)25-14-4-5-14/h3,6,8,11,13-14H,1-2,4-5,7,9-10H2,(H,25,29)
InChIKeyROZFFAURDGMHSB-UHFFFAOYSA-N
XLogP2.67
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopropyl-1-[6-[2-(4-fluorophenyl)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 110278235
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
(3S)-1-[6-[2-(cyclopentylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-cyclopropylpiperidine-3-carboxamide
CID 92883952
(3R)-N-cyclopropyl-1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92883923
(3S)-N-cyclopropyl-1-[6-[2-(3-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92883908
(3S)-N-cyclopropyl-1-[6-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92883964
N-cyclopropyl-1-[6-[2-(2,5-dimethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 46391379
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
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
(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
(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
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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-1-[6-[(3,4-difluorophenyl)methyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The IUPAC name of N-cyclopropyl-1-[6-[(3,4-difluorophenyl)methyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide (CID 110278241) is N-cyclopropyl-1-[6-[(3,4-difluorophenyl)methyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-1-[6-[(3,4-difluorophenyl)methyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for N-cyclopropyl-1-[6-[(3,4-difluorophenyl)methyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide is O=C(NC1CC1)C1CCCN(c2nc3ncn(Cc4ccc(F)c(F)c4)c(=O)c3s2)C1.
What is the InChIKey of N-cyclopropyl-1-[6-[(3,4-difluorophenyl)methyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The InChIKey is ROZFFAURDGMHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O2S/c22-15-6-3-12(8-16(15)23)9-28-11-24-18-17(20(28)30)31-21(26-18)27-7-1-2-13(10-27)19(29)25-14-4-5-14/h3,6,8,11,13-14H,1-2,4-5,7,9-10H2,(H,25,29).
What are the key properties of N-cyclopropyl-1-[6-[(3,4-difluorophenyl)methyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide?
N-cyclopropyl-1-[6-[(3,4-difluorophenyl)methyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide has a molecular weight of 445.50 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-1-[6-[(3,4-difluorophenyl)methyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 110278241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).