(2Z)-N'-[4-[2-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]phenyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]-2-(2-iminocyclopentylidene)ethanimidamide

C25H25N7O2S — CID 170574058

IUPAC(2Z)-N'-[4-[2-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]phenyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]-2-(2-iminocyclopentylidene)ethanimidamide
SMILES[H]/N=C1\CCC\C1=C\C(N)=N/c1nccc(-c2csc(-c3cccc([C@]4(O)CCN(C)C4=O)c3)n2)n1
InChIInChI=1S/C25H25N7O2S/c1-32-11-9-25(34,23(32)33)17-6-2-5-16(12-17)22-29-20(14-35-22)19-8-10-28-24(30-19)31-21(27)13-15-4-3-7-18(15)26/h2,5-6,8,10,12-14,26,34H,3-4,7,9,11H2,1H3,(H2,27,28,30,31)/b15-13-,26-18+/t25-/m1/s1
InChIKeyOCIFNNBHVKTOBD-GBHHIBLXSA-N
MW487.59 g/mol
LogP3.44
Rot. Bonds5

About (2Z)-N'-[4-[2-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]phenyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]-2-(2-iminocyclopentylidene)ethanimidamide

(2Z)-N'-[4-[2-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]phenyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]-2-(2-iminocyclopentylidene)ethanimidamide (PubChem CID 170574058) has the molecular formula C25H25N7O2S and a molecular weight of 487.59 g/mol. Its IUPAC name is (2Z)-N'-[4-[2-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]phenyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]-2-(2-iminocyclopentylidene)ethanimidamide.

Molecular Properties

Compound Name(2Z)-N'-[4-[2-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]phenyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]-2-(2-iminocyclopentylidene)ethanimidamide
PubChem CID170574058
Molecular FormulaC25H25N7O2S
Molecular Weight487.59 g/mol
Exact Mass487.18
IUPAC Name(2Z)-N'-[4-[2-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]phenyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]-2-(2-iminocyclopentylidene)ethanimidamide
SMILES[H]/N=C1\CCC\C1=C\C(N)=N/c1nccc(-c2csc(-c3cccc([C@]4(O)CCN(C)C4=O)c3)n2)n1
InChIInChI=1S/C25H25N7O2S/c1-32-11-9-25(34,23(32)33)17-6-2-5-16(12-17)22-29-20(14-35-22)19-8-10-28-24(30-19)31-21(27)13-15-4-3-7-18(15)26/h2,5-6,8,10,12-14,26,34H,3-4,7,9,11H2,1H3,(H2,27,28,30,31)/b15-13-,26-18+/t25-/m1/s1
InChIKeyOCIFNNBHVKTOBD-GBHHIBLXSA-N
XLogP3.44
TPSA141.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-N'-[4-[2-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]phenyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]-2-(2-iminocyclopentylidene)ethanimidamide?
The IUPAC name of (2Z)-N'-[4-[2-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]phenyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]-2-(2-iminocyclopentylidene)ethanimidamide (CID 170574058) is (2Z)-N'-[4-[2-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]phenyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]-2-(2-iminocyclopentylidene)ethanimidamide.
What is the SMILES notation for (2Z)-N'-[4-[2-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]phenyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]-2-(2-iminocyclopentylidene)ethanimidamide?
The canonical SMILES for (2Z)-N'-[4-[2-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]phenyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]-2-(2-iminocyclopentylidene)ethanimidamide is [H]/N=C1\CCC\C1=C\C(N)=N/c1nccc(-c2csc(-c3cccc([C@]4(O)CCN(C)C4=O)c3)n2)n1.
What is the InChIKey of (2Z)-N'-[4-[2-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]phenyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]-2-(2-iminocyclopentylidene)ethanimidamide?
The InChIKey is OCIFNNBHVKTOBD-GBHHIBLXSA-N. The full InChI is InChI=1S/C25H25N7O2S/c1-32-11-9-25(34,23(32)33)17-6-2-5-16(12-17)22-29-20(14-35-22)19-8-10-28-24(30-19)31-21(27)13-15-4-3-7-18(15)26/h2,5-6,8,10,12-14,26,34H,3-4,7,9,11H2,1H3,(H2,27,28,30,31)/b15-13-,26-18+/t25-/m1/s1.
What are the key properties of (2Z)-N'-[4-[2-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]phenyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]-2-(2-iminocyclopentylidene)ethanimidamide?
(2Z)-N'-[4-[2-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]phenyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]-2-(2-iminocyclopentylidene)ethanimidamide has a molecular weight of 487.59 g/mol, XLogP of 3.44, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N'-[4-[2-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]phenyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]-2-(2-iminocyclopentylidene)ethanimidamide is sourced from PubChem (CID 170574058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).