2-[4-[5-[3-(5-amino-5-imino-3-oxopentyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide

C24H28N8O2S — CID 152860867

IUPAC2-[4-[5-[3-(5-amino-5-imino-3-oxopentyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILES[H]/N=C(\N)CC(=O)CCc1cccc(-c2cnc(N3CCN(CC(=O)Nc4nccs4)CC3)nc2)c1
InChIInChI=1S/C24H28N8O2S/c25-21(26)13-20(33)5-4-17-2-1-3-18(12-17)19-14-28-23(29-15-19)32-9-7-31(8-10-32)16-22(34)30-24-27-6-11-35-24/h1-3,6,11-12,14-15H,4-5,7-10,13,16H2,(H3,25,26)(H,27,30,34)
InChIKeyTXMSRVREOFZCDG-UHFFFAOYSA-N
MW492.61 g/mol
LogP2.19
Rot. Bonds10

About 2-[4-[5-[3-(5-amino-5-imino-3-oxopentyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide

2-[4-[5-[3-(5-amino-5-imino-3-oxopentyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 152860867) has the molecular formula C24H28N8O2S and a molecular weight of 492.61 g/mol. Its IUPAC name is 2-[4-[5-[3-(5-amino-5-imino-3-oxopentyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-[5-[3-(5-amino-5-imino-3-oxopentyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID152860867
Molecular FormulaC24H28N8O2S
Molecular Weight492.61 g/mol
Exact Mass492.21
IUPAC Name2-[4-[5-[3-(5-amino-5-imino-3-oxopentyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILES[H]/N=C(\N)CC(=O)CCc1cccc(-c2cnc(N3CCN(CC(=O)Nc4nccs4)CC3)nc2)c1
InChIInChI=1S/C24H28N8O2S/c25-21(26)13-20(33)5-4-17-2-1-3-18(12-17)19-14-28-23(29-15-19)32-9-7-31(8-10-32)16-22(34)30-24-27-6-11-35-24/h1-3,6,11-12,14-15H,4-5,7-10,13,16H2,(H3,25,26)(H,27,30,34)
InChIKeyTXMSRVREOFZCDG-UHFFFAOYSA-N
XLogP2.19
TPSA141.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-[3-[2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]phenyl]-3-oxopentanimidamide
CID 153085217
5-[3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-3-oxopentanimidamide
CID 148605981
5-[3-[2-[3-(benzenesulfonyl)pyrrolidin-1-yl]pyrimidin-5-yl]phenyl]-3-oxopentanimidamide
CID 147693887
3-oxo-5-[3-[2-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-5-yl]phenyl]pentanimidamide
CID 152789796
3-oxo-5-[3-[2-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrimidin-5-yl]phenyl]pentanimidamide
CID 161222794
5-[3-[2-[2-hydroxyethyl(methyl)amino]pyrimidin-5-yl]phenyl]-3-oxopentanimidamide
CID 147606694
2-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 30485889
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 22199039
4-[2-(benzylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 134052899
2-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 121020386
1-(diaminomethylidene)-3-[[3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea
CID 118132405
2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 51111757

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[3-(5-amino-5-imino-3-oxopentyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[4-[5-[3-(5-amino-5-imino-3-oxopentyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 152860867) is 2-[4-[5-[3-(5-amino-5-imino-3-oxopentyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[4-[5-[3-(5-amino-5-imino-3-oxopentyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[4-[5-[3-(5-amino-5-imino-3-oxopentyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide is [H]/N=C(\N)CC(=O)CCc1cccc(-c2cnc(N3CCN(CC(=O)Nc4nccs4)CC3)nc2)c1.
What is the InChIKey of 2-[4-[5-[3-(5-amino-5-imino-3-oxopentyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is TXMSRVREOFZCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O2S/c25-21(26)13-20(33)5-4-17-2-1-3-18(12-17)19-14-28-23(29-15-19)32-9-7-31(8-10-32)16-22(34)30-24-27-6-11-35-24/h1-3,6,11-12,14-15H,4-5,7-10,13,16H2,(H3,25,26)(H,27,30,34).
What are the key properties of 2-[4-[5-[3-(5-amino-5-imino-3-oxopentyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide?
2-[4-[5-[3-(5-amino-5-imino-3-oxopentyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 492.61 g/mol, XLogP of 2.19, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[3-(5-amino-5-imino-3-oxopentyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 152860867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).