methyl 5-[6-(ethylcarbamoylamino)-4-[5-(propylaminomethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate

C23H25F3N6O3S — CID 143854991

IUPACmethyl 5-[6-(ethylcarbamoylamino)-4-[5-(propylaminomethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
SMILESCCCNCc1sc(-c2cc(NC(=O)NCC)ncc2-c2cncc(C(=O)OC)c2)nc1C(F)(F)F
InChIInChI=1S/C23H25F3N6O3S/c1-4-6-27-12-17-19(23(24,25)26)32-20(36-17)15-8-18(31-22(34)29-5-2)30-11-16(15)13-7-14(10-28-9-13)21(33)35-3/h7-11,27H,4-6,12H2,1-3H3,(H2,29,30,31,34)
InChIKeyAGJMWIONXJZCQW-UHFFFAOYSA-N
MW522.55 g/mol
LogP4.71
Rot. Bonds9

About methyl 5-[6-(ethylcarbamoylamino)-4-[5-(propylaminomethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate

methyl 5-[6-(ethylcarbamoylamino)-4-[5-(propylaminomethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate (PubChem CID 143854991) has the molecular formula C23H25F3N6O3S and a molecular weight of 522.55 g/mol. Its IUPAC name is methyl 5-[6-(ethylcarbamoylamino)-4-[5-(propylaminomethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[6-(ethylcarbamoylamino)-4-[5-(propylaminomethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
PubChem CID143854991
Molecular FormulaC23H25F3N6O3S
Molecular Weight522.55 g/mol
Exact Mass522.17
IUPAC Namemethyl 5-[6-(ethylcarbamoylamino)-4-[5-(propylaminomethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
SMILESCCCNCc1sc(-c2cc(NC(=O)NCC)ncc2-c2cncc(C(=O)OC)c2)nc1C(F)(F)F
InChIInChI=1S/C23H25F3N6O3S/c1-4-6-27-12-17-19(23(24,25)26)32-20(36-17)15-8-18(31-22(34)29-5-2)30-11-16(15)13-7-14(10-28-9-13)21(33)35-3/h7-11,27H,4-6,12H2,1-3H3,(H2,29,30,31,34)
InChIKeyAGJMWIONXJZCQW-UHFFFAOYSA-N
XLogP4.71
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 methyl 5-[6-(ethylcarbamoylamino)-4-[5-(propylaminomethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[6-(ethylcarbamoylamino)-4-[5-(propylaminomethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate (CID 143854991) is methyl 5-[6-(ethylcarbamoylamino)-4-[5-(propylaminomethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[6-(ethylcarbamoylamino)-4-[5-(propylaminomethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[6-(ethylcarbamoylamino)-4-[5-(propylaminomethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate is CCCNCc1sc(-c2cc(NC(=O)NCC)ncc2-c2cncc(C(=O)OC)c2)nc1C(F)(F)F.
What is the InChIKey of methyl 5-[6-(ethylcarbamoylamino)-4-[5-(propylaminomethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
The InChIKey is AGJMWIONXJZCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O3S/c1-4-6-27-12-17-19(23(24,25)26)32-20(36-17)15-8-18(31-22(34)29-5-2)30-11-16(15)13-7-14(10-28-9-13)21(33)35-3/h7-11,27H,4-6,12H2,1-3H3,(H2,29,30,31,34).
What are the key properties of methyl 5-[6-(ethylcarbamoylamino)-4-[5-(propylaminomethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
methyl 5-[6-(ethylcarbamoylamino)-4-[5-(propylaminomethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate has a molecular weight of 522.55 g/mol, XLogP of 4.71, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[6-(ethylcarbamoylamino)-4-[5-(propylaminomethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 143854991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).