2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(4-hexylphenyl)-1,3-thiazol-2-yl]acetamide

C25H29N5O3S — CID 57396031

IUPAC2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(4-hexylphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCCCCCCc1ccc(-c2csc(NC(=O)Cn3ccc4c3c(=O)n(C)c(=O)n4C)n2)cc1
InChIInChI=1S/C25H29N5O3S/c1-4-5-6-7-8-17-9-11-18(12-10-17)19-16-34-24(26-19)27-21(31)15-30-14-13-20-22(30)23(32)29(3)25(33)28(20)2/h9-14,16H,4-8,15H2,1-3H3,(H,26,27,31)
InChIKeyAASDZFLETHTKKS-UHFFFAOYSA-N
MW479.61 g/mol
LogP3.92
Rot. Bonds9

About 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(4-hexylphenyl)-1,3-thiazol-2-yl]acetamide

2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(4-hexylphenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 57396031) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(4-hexylphenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(4-hexylphenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID57396031
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Name2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(4-hexylphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCCCCCCc1ccc(-c2csc(NC(=O)Cn3ccc4c3c(=O)n(C)c(=O)n4C)n2)cc1
InChIInChI=1S/C25H29N5O3S/c1-4-5-6-7-8-17-9-11-18(12-10-17)19-16-34-24(26-19)27-21(31)15-30-14-13-20-22(30)23(32)29(3)25(33)28(20)2/h9-14,16H,4-8,15H2,1-3H3,(H,26,27,31)
InChIKeyAASDZFLETHTKKS-UHFFFAOYSA-N
XLogP3.92
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

indole-based 6-membered lactam, (R)-4b
CID 15604766
3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-N-thiazol-2-yl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide
CID 5280251
2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxopyrido[3,2-d]pyrimidin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 164829060
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-1,3-thiazole-4-carboxamide
CID 25190512
Indole-based 6-membered lactam, 4f
CID 44143552
Indole-based 6-membered lactam, 22
CID 15604761
indole-based 6-membered lactam, (S)-4b
CID 15604765
5-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-N-methyl-2-phenyl-1,3-thiazole-4-carboxamide
CID 58548384
2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 1164343
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 3905080
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 5029397
3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-N-(4-methylthiazol-2-yl)-1H-pyrrolo[3,2-b]pyridine-7-carboxamide
CID 5280250

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(4-hexylphenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(4-hexylphenyl)-1,3-thiazol-2-yl]acetamide (CID 57396031) is 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(4-hexylphenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(4-hexylphenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(4-hexylphenyl)-1,3-thiazol-2-yl]acetamide is CCCCCCc1ccc(-c2csc(NC(=O)Cn3ccc4c3c(=O)n(C)c(=O)n4C)n2)cc1.
What is the InChIKey of 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(4-hexylphenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is AASDZFLETHTKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-4-5-6-7-8-17-9-11-18(12-10-17)19-16-34-24(26-19)27-21(31)15-30-14-13-20-22(30)23(32)29(3)25(33)28(20)2/h9-14,16H,4-8,15H2,1-3H3,(H,26,27,31).
What are the key properties of 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(4-hexylphenyl)-1,3-thiazol-2-yl]acetamide?
2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(4-hexylphenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 479.61 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(4-hexylphenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 57396031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).