2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3-fluoro-4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]propanamide

C24H26FN7O3S — CID 175255559

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3-fluoro-4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]propanamide
SMILESCC(C(=O)Nc1nc(-c2ccc(N3CCCCC3)c(F)c2)cs1)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C24H26FN7O3S/c1-14(32-13-26-20-19(32)22(34)30(3)24(35)29(20)2)21(33)28-23-27-17(12-36-23)15-7-8-18(16(25)11-15)31-9-5-4-6-10-31/h7-8,11-14H,4-6,9-10H2,1-3H3,(H,27,28,33)
InChIKeyBVBPINZTFGHBLT-UHFFFAOYSA-N
MW511.58 g/mol
LogP2.89
Rot. Bonds5

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3-fluoro-4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]propanamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3-fluoro-4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 175255559) has the molecular formula C24H26FN7O3S and a molecular weight of 511.58 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3-fluoro-4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3-fluoro-4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]propanamide
PubChem CID175255559
Molecular FormulaC24H26FN7O3S
Molecular Weight511.58 g/mol
Exact Mass511.18
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3-fluoro-4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]propanamide
SMILESCC(C(=O)Nc1nc(-c2ccc(N3CCCCC3)c(F)c2)cs1)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C24H26FN7O3S/c1-14(32-13-26-20-19(32)22(34)30(3)24(35)29(20)2)21(33)28-23-27-17(12-36-23)15-7-8-18(16(25)11-15)31-9-5-4-6-10-31/h7-8,11-14H,4-6,9-10H2,1-3H3,(H,27,28,33)
InChIKeyBVBPINZTFGHBLT-UHFFFAOYSA-N
XLogP2.89
TPSA107.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-fluoro-4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]propanamide
CID 175255630
bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide);hydrochloride
CID 158393057
(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]phenyl]-5-methyl-1,3-thiazol-2-yl]propanamide
CID 175473713
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide;sulfuric acid
CID 46829855
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[3-fluoro-4-(2-methylpyrrolidin-1-yl)phenyl]pyrimidin-4-yl]propanamide
CID 175255590
N-(2,6-difluorophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 51237383
N-(2,5-difluorophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 51237381
(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide
CID 86763942
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide
CID 51574615
(2R)-N-(4-acetamidophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 7856269
1-[2-[[(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]amino]-1,3-thiazol-4-yl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid
CID 175745618
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenylpyridazin-3-yl)propanamide
CID 86763606

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3-fluoro-4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3-fluoro-4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]propanamide (CID 175255559) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3-fluoro-4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3-fluoro-4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3-fluoro-4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]propanamide is CC(C(=O)Nc1nc(-c2ccc(N3CCCCC3)c(F)c2)cs1)n1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3-fluoro-4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is BVBPINZTFGHBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7O3S/c1-14(32-13-26-20-19(32)22(34)30(3)24(35)29(20)2)21(33)28-23-27-17(12-36-23)15-7-8-18(16(25)11-15)31-9-5-4-6-10-31/h7-8,11-14H,4-6,9-10H2,1-3H3,(H,27,28,33).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3-fluoro-4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]propanamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3-fluoro-4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 511.58 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3-fluoro-4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 175255559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).