ethyl 4-(butylcarbamoyl)-2-[6-(ethylcarbamoylamino)-4-phenyl-3-pyridinyl]-1,3-thiazole-5-carboxylate

C25H29N5O4S — CID 59208375

IUPACethyl 4-(butylcarbamoyl)-2-[6-(ethylcarbamoylamino)-4-phenyl-3-pyridinyl]-1,3-thiazole-5-carboxylate
SMILESCCCCNC(=O)c1nc(-c2cnc(NC(=O)NCC)cc2-c2ccccc2)sc1C(=O)OCC
InChIInChI=1S/C25H29N5O4S/c1-4-7-13-27-22(31)20-21(24(32)34-6-3)35-23(30-20)18-15-28-19(29-25(33)26-5-2)14-17(18)16-11-9-8-10-12-16/h8-12,14-15H,4-7,13H2,1-3H3,(H,27,31)(H2,26,28,29,33)
InChIKeyCUTZFMPISCBDJF-UHFFFAOYSA-N
MW495.61 g/mol
LogP4.72
Rot. Bonds10

About ethyl 4-(butylcarbamoyl)-2-[6-(ethylcarbamoylamino)-4-phenyl-3-pyridinyl]-1,3-thiazole-5-carboxylate

ethyl 4-(butylcarbamoyl)-2-[6-(ethylcarbamoylamino)-4-phenyl-3-pyridinyl]-1,3-thiazole-5-carboxylate (PubChem CID 59208375) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is ethyl 4-(butylcarbamoyl)-2-[6-(ethylcarbamoylamino)-4-phenyl-3-pyridinyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(butylcarbamoyl)-2-[6-(ethylcarbamoylamino)-4-phenyl-3-pyridinyl]-1,3-thiazole-5-carboxylate
PubChem CID59208375
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC Nameethyl 4-(butylcarbamoyl)-2-[6-(ethylcarbamoylamino)-4-phenyl-3-pyridinyl]-1,3-thiazole-5-carboxylate
SMILESCCCCNC(=O)c1nc(-c2cnc(NC(=O)NCC)cc2-c2ccccc2)sc1C(=O)OCC
InChIInChI=1S/C25H29N5O4S/c1-4-7-13-27-22(31)20-21(24(32)34-6-3)35-23(30-20)18-15-28-19(29-25(33)26-5-2)14-17(18)16-11-9-8-10-12-16/h8-12,14-15H,4-7,13H2,1-3H3,(H,27,31)(H2,26,28,29,33)
InChIKeyCUTZFMPISCBDJF-UHFFFAOYSA-N
XLogP4.72
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(butylcarbamoyl)-2-[6-(ethylcarbamoylamino)-4-phenyl-3-pyridinyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-(butylcarbamoyl)-2-[6-(ethylcarbamoylamino)-4-phenyl-3-pyridinyl]-1,3-thiazole-5-carboxylate (CID 59208375) is ethyl 4-(butylcarbamoyl)-2-[6-(ethylcarbamoylamino)-4-phenyl-3-pyridinyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(butylcarbamoyl)-2-[6-(ethylcarbamoylamino)-4-phenyl-3-pyridinyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-(butylcarbamoyl)-2-[6-(ethylcarbamoylamino)-4-phenyl-3-pyridinyl]-1,3-thiazole-5-carboxylate is CCCCNC(=O)c1nc(-c2cnc(NC(=O)NCC)cc2-c2ccccc2)sc1C(=O)OCC.
What is the InChIKey of ethyl 4-(butylcarbamoyl)-2-[6-(ethylcarbamoylamino)-4-phenyl-3-pyridinyl]-1,3-thiazole-5-carboxylate?
The InChIKey is CUTZFMPISCBDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-4-7-13-27-22(31)20-21(24(32)34-6-3)35-23(30-20)18-15-28-19(29-25(33)26-5-2)14-17(18)16-11-9-8-10-12-16/h8-12,14-15H,4-7,13H2,1-3H3,(H,27,31)(H2,26,28,29,33).
What are the key properties of ethyl 4-(butylcarbamoyl)-2-[6-(ethylcarbamoylamino)-4-phenyl-3-pyridinyl]-1,3-thiazole-5-carboxylate?
ethyl 4-(butylcarbamoyl)-2-[6-(ethylcarbamoylamino)-4-phenyl-3-pyridinyl]-1,3-thiazole-5-carboxylate has a molecular weight of 495.61 g/mol, XLogP of 4.72, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(butylcarbamoyl)-2-[6-(ethylcarbamoylamino)-4-phenyl-3-pyridinyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 59208375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).