N-(3-chloro-4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-5,7-dioxo-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide

C22H25ClFN5O3S — CID 50833143

IUPACN-(3-chloro-4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-5,7-dioxo-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide
SMILESCC1CCN(c2nc3c(s2)c(=O)n(C(C)C)c(=O)n3CC(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C22H25ClFN5O3S/c1-12(2)29-20(31)18-19(26-21(33-18)27-8-6-13(3)7-9-27)28(22(29)32)11-17(30)25-14-4-5-16(24)15(23)10-14/h4-5,10,12-13H,6-9,11H2,1-3H3,(H,25,30)
InChIKeyBJVDPLCQSFLRPC-UHFFFAOYSA-N
MW493.99 g/mol
LogP3.87
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-5,7-dioxo-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide

N-(3-chloro-4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-5,7-dioxo-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide (PubChem CID 50833143) has the molecular formula C22H25ClFN5O3S and a molecular weight of 493.99 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-5,7-dioxo-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-5,7-dioxo-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide
PubChem CID50833143
Molecular FormulaC22H25ClFN5O3S
Molecular Weight493.99 g/mol
Exact Mass493.14
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-5,7-dioxo-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide
SMILESCC1CCN(c2nc3c(s2)c(=O)n(C(C)C)c(=O)n3CC(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C22H25ClFN5O3S/c1-12(2)29-20(31)18-19(26-21(33-18)27-8-6-13(3)7-9-27)28(22(29)32)11-17(30)25-14-4-5-16(24)15(23)10-14/h4-5,10,12-13H,6-9,11H2,1-3H3,(H,25,30)
InChIKeyBJVDPLCQSFLRPC-UHFFFAOYSA-N
XLogP3.87
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.99
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3,4-difluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-5,7-dioxo-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 46391119
N-(2-methylphenyl)-2-[2-(4-methylpiperidin-1-yl)-5,7-dioxo-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 50833061
N-(3-chloro-4-fluorophenyl)-2-(5,7-dioxo-2-piperidin-1-yl-6-propyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide
CID 50833155
N-(2-chlorophenyl)-2-(5,7-dioxo-2-piperidin-1-yl-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide
CID 50833493
N-(3,5-difluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-5,7-dioxo-6-propyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 50833767
N-(5-chloro-2-methylphenyl)-2-[2-(4-methylpiperidin-1-yl)-5,7-dioxo-6-propyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 46391066
2-(5,7-dioxo-2-piperidin-1-yl-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-(3-methoxyphenyl)acetamide
CID 50833718
N-(3-chlorophenyl)-2-(6-ethyl-5,7-dioxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide
CID 46390954
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
2-[2-(4-methylpiperidin-1-yl)-5,7-dioxo-6-propyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 46391070
2-(5,7-dioxo-2-piperidin-1-yl-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 50833615
1-(3-chloro-4-fluorophenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
CID 108991879

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-5,7-dioxo-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-5,7-dioxo-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide (CID 50833143) is N-(3-chloro-4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-5,7-dioxo-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-5,7-dioxo-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-5,7-dioxo-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide is CC1CCN(c2nc3c(s2)c(=O)n(C(C)C)c(=O)n3CC(=O)Nc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-5,7-dioxo-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide?
The InChIKey is BJVDPLCQSFLRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN5O3S/c1-12(2)29-20(31)18-19(26-21(33-18)27-8-6-13(3)7-9-27)28(22(29)32)11-17(30)25-14-4-5-16(24)15(23)10-14/h4-5,10,12-13H,6-9,11H2,1-3H3,(H,25,30).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-5,7-dioxo-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-5,7-dioxo-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide has a molecular weight of 493.99 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-5,7-dioxo-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 50833143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).