[(1S)-5-carbamoyl-2-adamantyl] (2R)-2-[4-(1-methyl-2-oxo-4-pyridinyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate

C25H30N4O4S — CID 67480018

IUPAC[(1S)-5-carbamoyl-2-adamantyl] (2R)-2-[4-(1-methyl-2-oxo-4-pyridinyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCn1ccc(-c2csc([C@H]3CCCN3C(=O)OC3C4CC5C[C@H]3CC(C(N)=O)(C5)C4)n2)cc1=O
InChIInChI=1S/C25H30N4O4S/c1-28-6-4-15(9-20(28)30)18-13-34-22(27-18)19-3-2-5-29(19)24(32)33-21-16-7-14-8-17(21)12-25(10-14,11-16)23(26)31/h4,6,9,13-14,16-17,19,21H,2-3,5,7-8,10-12H2,1H3,(H2,26,31)/t14?,16-,17?,19+,21?,25?/m0/s1
InChIKeyFIHCFLDPWDMBMW-VZUUFMJYSA-N
MW482.61 g/mol
LogP3.46
Rot. Bonds4

About [(1S)-5-carbamoyl-2-adamantyl] (2R)-2-[4-(1-methyl-2-oxo-4-pyridinyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate

[(1S)-5-carbamoyl-2-adamantyl] (2R)-2-[4-(1-methyl-2-oxo-4-pyridinyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 67480018) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is [(1S)-5-carbamoyl-2-adamantyl] (2R)-2-[4-(1-methyl-2-oxo-4-pyridinyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[(1S)-5-carbamoyl-2-adamantyl] (2R)-2-[4-(1-methyl-2-oxo-4-pyridinyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID67480018
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC Name[(1S)-5-carbamoyl-2-adamantyl] (2R)-2-[4-(1-methyl-2-oxo-4-pyridinyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCn1ccc(-c2csc([C@H]3CCCN3C(=O)OC3C4CC5C[C@H]3CC(C(N)=O)(C5)C4)n2)cc1=O
InChIInChI=1S/C25H30N4O4S/c1-28-6-4-15(9-20(28)30)18-13-34-22(27-18)19-3-2-5-29(19)24(32)33-21-16-7-14-8-17(21)12-25(10-14,11-16)23(26)31/h4,6,9,13-14,16-17,19,21H,2-3,5,7-8,10-12H2,1H3,(H2,26,31)/t14?,16-,17?,19+,21?,25?/m0/s1
InChIKeyFIHCFLDPWDMBMW-VZUUFMJYSA-N
XLogP3.46
TPSA107.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1S)-5-carbamoyl-2-adamantyl] (2R)-2-[4-(1-methyl-2-oxo-4-pyridinyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of [(1S)-5-carbamoyl-2-adamantyl] (2R)-2-[4-(1-methyl-2-oxo-4-pyridinyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate (CID 67480018) is [(1S)-5-carbamoyl-2-adamantyl] (2R)-2-[4-(1-methyl-2-oxo-4-pyridinyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for [(1S)-5-carbamoyl-2-adamantyl] (2R)-2-[4-(1-methyl-2-oxo-4-pyridinyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for [(1S)-5-carbamoyl-2-adamantyl] (2R)-2-[4-(1-methyl-2-oxo-4-pyridinyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate is Cn1ccc(-c2csc([C@H]3CCCN3C(=O)OC3C4CC5C[C@H]3CC(C(N)=O)(C5)C4)n2)cc1=O.
What is the InChIKey of [(1S)-5-carbamoyl-2-adamantyl] (2R)-2-[4-(1-methyl-2-oxo-4-pyridinyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is FIHCFLDPWDMBMW-VZUUFMJYSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-28-6-4-15(9-20(28)30)18-13-34-22(27-18)19-3-2-5-29(19)24(32)33-21-16-7-14-8-17(21)12-25(10-14,11-16)23(26)31/h4,6,9,13-14,16-17,19,21H,2-3,5,7-8,10-12H2,1H3,(H2,26,31)/t14?,16-,17?,19+,21?,25?/m0/s1.
What are the key properties of [(1S)-5-carbamoyl-2-adamantyl] (2R)-2-[4-(1-methyl-2-oxo-4-pyridinyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
[(1S)-5-carbamoyl-2-adamantyl] (2R)-2-[4-(1-methyl-2-oxo-4-pyridinyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 482.61 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-5-carbamoyl-2-adamantyl] (2R)-2-[4-(1-methyl-2-oxo-4-pyridinyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67480018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).