2-[7-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-(3,4,5-trimethoxyphenyl)acetamide

C27H34N6O6S — CID 98485615

IUPAC2-[7-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)Cn2cnc3nc(N4CCC(C(=O)N5CCCCC5)CC4)sc3c2=O)cc(OC)c1OC
InChIInChI=1S/C27H34N6O6S/c1-37-19-13-18(14-20(38-2)22(19)39-3)29-21(34)15-33-16-28-24-23(26(33)36)40-27(30-24)32-11-7-17(8-12-32)25(35)31-9-5-4-6-10-31/h13-14,16-17H,4-12,15H2,1-3H3,(H,29,34)
InChIKeyQZHINPCSLFUGFW-UHFFFAOYSA-N
MW570.67 g/mol
LogP2.75
Rot. Bonds8

About 2-[7-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-(3,4,5-trimethoxyphenyl)acetamide

2-[7-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 98485615) has the molecular formula C27H34N6O6S and a molecular weight of 570.67 g/mol. Its IUPAC name is 2-[7-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[7-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID98485615
Molecular FormulaC27H34N6O6S
Molecular Weight570.67 g/mol
Exact Mass570.23
IUPAC Name2-[7-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)Cn2cnc3nc(N4CCC(C(=O)N5CCCCC5)CC4)sc3c2=O)cc(OC)c1OC
InChIInChI=1S/C27H34N6O6S/c1-37-19-13-18(14-20(38-2)22(19)39-3)29-21(34)15-33-16-28-24-23(26(33)36)40-27(30-24)32-11-7-17(8-12-32)25(35)31-9-5-4-6-10-31/h13-14,16-17H,4-12,15H2,1-3H3,(H,29,34)
InChIKeyQZHINPCSLFUGFW-UHFFFAOYSA-N
XLogP2.75
TPSA128.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.67
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[7-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-(3,4,5-trimethoxyphenyl)acetamide with MolForge

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Related Compounds

2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 50784945
N-(3,5-dimethylphenyl)-2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50784944
6-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 93062511
N-(4-acetylphenyl)-2-(7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 51369169
N-(2-methoxy-5-methylphenyl)-2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50785077
N-(5-chloro-2-methoxyphenyl)-2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50785080
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
2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 50784828
N-(3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20933913
N-(4-methoxyphenyl)-2-[2-(3-methylpiperidin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 51363497
N-cyclopropyl-1-[6-[2-(4-ethoxyanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide
CID 50926795
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 2-[7-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of 2-[7-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-(3,4,5-trimethoxyphenyl)acetamide (CID 98485615) is 2-[7-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[7-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for 2-[7-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-(3,4,5-trimethoxyphenyl)acetamide is COc1cc(NC(=O)Cn2cnc3nc(N4CCC(C(=O)N5CCCCC5)CC4)sc3c2=O)cc(OC)c1OC.
What is the InChIKey of 2-[7-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is QZHINPCSLFUGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O6S/c1-37-19-13-18(14-20(38-2)22(19)39-3)29-21(34)15-33-16-28-24-23(26(33)36)40-27(30-24)32-11-7-17(8-12-32)25(35)31-9-5-4-6-10-31/h13-14,16-17H,4-12,15H2,1-3H3,(H,29,34).
What are the key properties of 2-[7-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
2-[7-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 570.67 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 98485615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).