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

C24H30N6O3S — CID 53129142

IUPAC1-[6-[2-(3,4-dimethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide
SMILESCc1ccc(NC(=O)Cn2cnc3nc(N4CCC(C(=O)NC(C)C)CC4)sc3c2=O)cc1C
InChIInChI=1S/C24H30N6O3S/c1-14(2)26-22(32)17-7-9-29(10-8-17)24-28-21-20(34-24)23(33)30(13-25-21)12-19(31)27-18-6-5-15(3)16(4)11-18/h5-6,11,13-14,17H,7-10,12H2,1-4H3,(H,26,32)(H,27,31)
InChIKeyVWSHESFHUXSCCB-UHFFFAOYSA-N
MW482.61 g/mol
LogP2.85
Rot. Bonds6

About 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

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 (PubChem CID 53129142) has the molecular formula C24H30N6O3S and a molecular weight of 482.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[6-[2-(3,4-dimethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide
PubChem CID53129142
Molecular FormulaC24H30N6O3S
Molecular Weight482.61 g/mol
Exact Mass482.21
IUPAC Name1-[6-[2-(3,4-dimethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide
SMILESCc1ccc(NC(=O)Cn2cnc3nc(N4CCC(C(=O)NC(C)C)CC4)sc3c2=O)cc1C
InChIInChI=1S/C24H30N6O3S/c1-14(2)26-22(32)17-7-9-29(10-8-17)24-28-21-20(34-24)23(33)30(13-25-21)12-19(31)27-18-6-5-15(3)16(4)11-18/h5-6,11,13-14,17H,7-10,12H2,1-4H3,(H,26,32)(H,27,31)
InChIKeyVWSHESFHUXSCCB-UHFFFAOYSA-N
XLogP2.85
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(3R)-1-[6-[2-(3,4-dimethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide
CID 92883649
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
(3R)-1-[7-oxo-6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide
CID 92883817
(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
2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 50784828
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
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-[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
N-(3,5-dimethylphenyl)-2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50784944
N-cyclopropyl-1-[7-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide
CID 51363419
1-[7-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-4-carboxamide
CID 53129099
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(NC(=O)Cn2cnc3nc(N4CCC(C(=O)NC(C)C)CC4)sc3c2=O)cc1C.
What is the InChIKey of 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?
The InChIKey is VWSHESFHUXSCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3S/c1-14(2)26-22(32)17-7-9-29(10-8-17)24-28-21-20(34-24)23(33)30(13-25-21)12-19(31)27-18-6-5-15(3)16(4)11-18/h5-6,11,13-14,17H,7-10,12H2,1-4H3,(H,26,32)(H,27,31).
What are the key properties of 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?
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 has a molecular weight of 482.61 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53129142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).