(4-carbamimidoyl-2-fluorophenyl) 2-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate

C21H24FN5O5S — CID 146242321

IUPAC(4-carbamimidoyl-2-fluorophenyl) 2-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2cnc(N3CCC(C(=O)NCCC(=O)OC)CC3)s2)c(F)c1
InChIInChI=1S/C21H24FN5O5S/c1-31-17(28)4-7-25-19(29)12-5-8-27(9-6-12)21-26-11-16(33-21)20(30)32-15-3-2-13(18(23)24)10-14(15)22/h2-3,10-12H,4-9H2,1H3,(H3,23,24)(H,25,29)
InChIKeyRWGNEWAHFQGQNF-UHFFFAOYSA-N
MW477.52 g/mol
LogP1.68
Rot. Bonds8

About (4-carbamimidoyl-2-fluorophenyl) 2-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate

(4-carbamimidoyl-2-fluorophenyl) 2-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 146242321) has the molecular formula C21H24FN5O5S and a molecular weight of 477.52 g/mol. Its IUPAC name is (4-carbamimidoyl-2-fluorophenyl) 2-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name(4-carbamimidoyl-2-fluorophenyl) 2-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID146242321
Molecular FormulaC21H24FN5O5S
Molecular Weight477.52 g/mol
Exact Mass477.15
IUPAC Name(4-carbamimidoyl-2-fluorophenyl) 2-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2cnc(N3CCC(C(=O)NCCC(=O)OC)CC3)s2)c(F)c1
InChIInChI=1S/C21H24FN5O5S/c1-31-17(28)4-7-25-19(29)12-5-8-27(9-6-12)21-26-11-16(33-21)20(30)32-15-3-2-13(18(23)24)10-14(15)22/h2-3,10-12H,4-9H2,1H3,(H3,23,24)(H,25,29)
InChIKeyRWGNEWAHFQGQNF-UHFFFAOYSA-N
XLogP1.68
TPSA147.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 51.68
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-carbamimidoyl-2-fluorophenyl) 2-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of (4-carbamimidoyl-2-fluorophenyl) 2-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate (CID 146242321) is (4-carbamimidoyl-2-fluorophenyl) 2-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for (4-carbamimidoyl-2-fluorophenyl) 2-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for (4-carbamimidoyl-2-fluorophenyl) 2-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate is [H]/N=C(\N)c1ccc(OC(=O)c2cnc(N3CCC(C(=O)NCCC(=O)OC)CC3)s2)c(F)c1.
What is the InChIKey of (4-carbamimidoyl-2-fluorophenyl) 2-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is RWGNEWAHFQGQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O5S/c1-31-17(28)4-7-25-19(29)12-5-8-27(9-6-12)21-26-11-16(33-21)20(30)32-15-3-2-13(18(23)24)10-14(15)22/h2-3,10-12H,4-9H2,1H3,(H3,23,24)(H,25,29).
What are the key properties of (4-carbamimidoyl-2-fluorophenyl) 2-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate?
(4-carbamimidoyl-2-fluorophenyl) 2-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 477.52 g/mol, XLogP of 1.68, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamimidoyl-2-fluorophenyl) 2-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 146242321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).