N-[5-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide

C25H31N5O3S2 — CID 135783905

IUPACN-[5-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide
SMILESCC(C)c1nc(CSc2cnc(NC(=O)Cc3ccc(OCCN4CCCC4)cc3)s2)cc(=O)[nH]1
InChIInChI=1S/C25H31N5O3S2/c1-17(2)24-27-19(14-22(32)28-24)16-34-23-15-26-25(35-23)29-21(31)13-18-5-7-20(8-6-18)33-12-11-30-9-3-4-10-30/h5-8,14-15,17H,3-4,9-13,16H2,1-2H3,(H,26,29,31)(H,27,28,32)
InChIKeyOIJRBHMUZDLNPC-UHFFFAOYSA-N
MW513.69 g/mol
LogP4.30
Rot. Bonds11

About N-[5-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide

N-[5-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide (PubChem CID 135783905) has the molecular formula C25H31N5O3S2 and a molecular weight of 513.69 g/mol. Its IUPAC name is N-[5-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[5-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide
PubChem CID135783905
Molecular FormulaC25H31N5O3S2
Molecular Weight513.69 g/mol
Exact Mass513.19
IUPAC NameN-[5-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide
SMILESCC(C)c1nc(CSc2cnc(NC(=O)Cc3ccc(OCCN4CCCC4)cc3)s2)cc(=O)[nH]1
InChIInChI=1S/C25H31N5O3S2/c1-17(2)24-27-19(14-22(32)28-24)16-34-23-15-26-25(35-23)29-21(31)13-18-5-7-20(8-6-18)33-12-11-30-9-3-4-10-30/h5-8,14-15,17H,3-4,9-13,16H2,1-2H3,(H,26,29,31)(H,27,28,32)
InChIKeyOIJRBHMUZDLNPC-UHFFFAOYSA-N
XLogP4.30
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.69
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide?
The IUPAC name of N-[5-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide (CID 135783905) is N-[5-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide.
What is the SMILES notation for N-[5-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide?
The canonical SMILES for N-[5-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide is CC(C)c1nc(CSc2cnc(NC(=O)Cc3ccc(OCCN4CCCC4)cc3)s2)cc(=O)[nH]1.
What is the InChIKey of N-[5-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide?
The InChIKey is OIJRBHMUZDLNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S2/c1-17(2)24-27-19(14-22(32)28-24)16-34-23-15-26-25(35-23)29-21(31)13-18-5-7-20(8-6-18)33-12-11-30-9-3-4-10-30/h5-8,14-15,17H,3-4,9-13,16H2,1-2H3,(H,26,29,31)(H,27,28,32).
What are the key properties of N-[5-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide?
N-[5-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide has a molecular weight of 513.69 g/mol, XLogP of 4.30, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide is sourced from PubChem (CID 135783905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).