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

C23H29N5O5S — CID 155681205

IUPAC(4-carbamimidoylphenyl) 2-[4-[(3-methoxy-2,2-dimethyl-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2cnc(N3CCC(C(=O)NCC(C)(C)C(=O)OC)CC3)s2)cc1
InChIInChI=1S/C23H29N5O5S/c1-23(2,21(31)32-3)13-27-19(29)15-8-10-28(11-9-15)22-26-12-17(34-22)20(30)33-16-6-4-14(5-7-16)18(24)25/h4-7,12,15H,8-11,13H2,1-3H3,(H3,24,25)(H,27,29)
InChIKeyNRADLAAXDIOFLF-UHFFFAOYSA-N
MW487.58 g/mol
LogP2.18
Rot. Bonds8

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

(4-carbamimidoylphenyl) 2-[4-[(3-methoxy-2,2-dimethyl-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 155681205) has the molecular formula C23H29N5O5S and a molecular weight of 487.58 g/mol. Its IUPAC name is (4-carbamimidoylphenyl) 2-[4-[(3-methoxy-2,2-dimethyl-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name(4-carbamimidoylphenyl) 2-[4-[(3-methoxy-2,2-dimethyl-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID155681205
Molecular FormulaC23H29N5O5S
Molecular Weight487.58 g/mol
Exact Mass487.19
IUPAC Name(4-carbamimidoylphenyl) 2-[4-[(3-methoxy-2,2-dimethyl-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2cnc(N3CCC(C(=O)NCC(C)(C)C(=O)OC)CC3)s2)cc1
InChIInChI=1S/C23H29N5O5S/c1-23(2,21(31)32-3)13-27-19(29)15-8-10-28(11-9-15)22-26-12-17(34-22)20(30)33-16-6-4-14(5-7-16)18(24)25/h4-7,12,15H,8-11,13H2,1-3H3,(H3,24,25)(H,27,29)
InChIKeyNRADLAAXDIOFLF-UHFFFAOYSA-N
XLogP2.18
TPSA147.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 52.18
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-carbamimidoylphenyl) 2-[4-[(3-methoxy-2,2-dimethyl-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of (4-carbamimidoylphenyl) 2-[4-[(3-methoxy-2,2-dimethyl-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate (CID 155681205) is (4-carbamimidoylphenyl) 2-[4-[(3-methoxy-2,2-dimethyl-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for (4-carbamimidoylphenyl) 2-[4-[(3-methoxy-2,2-dimethyl-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for (4-carbamimidoylphenyl) 2-[4-[(3-methoxy-2,2-dimethyl-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate is [H]/N=C(\N)c1ccc(OC(=O)c2cnc(N3CCC(C(=O)NCC(C)(C)C(=O)OC)CC3)s2)cc1.
What is the InChIKey of (4-carbamimidoylphenyl) 2-[4-[(3-methoxy-2,2-dimethyl-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is NRADLAAXDIOFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O5S/c1-23(2,21(31)32-3)13-27-19(29)15-8-10-28(11-9-15)22-26-12-17(34-22)20(30)33-16-6-4-14(5-7-16)18(24)25/h4-7,12,15H,8-11,13H2,1-3H3,(H3,24,25)(H,27,29).
What are the key properties of (4-carbamimidoylphenyl) 2-[4-[(3-methoxy-2,2-dimethyl-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate?
(4-carbamimidoylphenyl) 2-[4-[(3-methoxy-2,2-dimethyl-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 487.58 g/mol, XLogP of 2.18, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamimidoylphenyl) 2-[4-[(3-methoxy-2,2-dimethyl-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 155681205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).