ethyl 4-(4-cyclopentyl-1,3-thiazol-2-yl)-5-(5-ethoxycarbonyl-3-pyridinyl)-2-(ethylcarbamoylamino)pyridine-3-carboxylate

C27H31N5O5S — CID 67290122

IUPACethyl 4-(4-cyclopentyl-1,3-thiazol-2-yl)-5-(5-ethoxycarbonyl-3-pyridinyl)-2-(ethylcarbamoylamino)pyridine-3-carboxylate
SMILESCCNC(=O)Nc1ncc(-c2cncc(C(=O)OCC)c2)c(-c2nc(C3CCCC3)cs2)c1C(=O)OCC
InChIInChI=1S/C27H31N5O5S/c1-4-29-27(35)32-23-22(26(34)37-6-3)21(24-31-20(15-38-24)16-9-7-8-10-16)19(14-30-23)17-11-18(13-28-12-17)25(33)36-5-2/h11-16H,4-10H2,1-3H3,(H2,29,30,32,35)
InChIKeyRZWKJXJYGCJSIO-UHFFFAOYSA-N
MW537.64 g/mol
LogP5.42
Rot. Bonds9

About ethyl 4-(4-cyclopentyl-1,3-thiazol-2-yl)-5-(5-ethoxycarbonyl-3-pyridinyl)-2-(ethylcarbamoylamino)pyridine-3-carboxylate

ethyl 4-(4-cyclopentyl-1,3-thiazol-2-yl)-5-(5-ethoxycarbonyl-3-pyridinyl)-2-(ethylcarbamoylamino)pyridine-3-carboxylate (PubChem CID 67290122) has the molecular formula C27H31N5O5S and a molecular weight of 537.64 g/mol. Its IUPAC name is ethyl 4-(4-cyclopentyl-1,3-thiazol-2-yl)-5-(5-ethoxycarbonyl-3-pyridinyl)-2-(ethylcarbamoylamino)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-cyclopentyl-1,3-thiazol-2-yl)-5-(5-ethoxycarbonyl-3-pyridinyl)-2-(ethylcarbamoylamino)pyridine-3-carboxylate
PubChem CID67290122
Molecular FormulaC27H31N5O5S
Molecular Weight537.64 g/mol
Exact Mass537.20
IUPAC Nameethyl 4-(4-cyclopentyl-1,3-thiazol-2-yl)-5-(5-ethoxycarbonyl-3-pyridinyl)-2-(ethylcarbamoylamino)pyridine-3-carboxylate
SMILESCCNC(=O)Nc1ncc(-c2cncc(C(=O)OCC)c2)c(-c2nc(C3CCCC3)cs2)c1C(=O)OCC
InChIInChI=1S/C27H31N5O5S/c1-4-29-27(35)32-23-22(26(34)37-6-3)21(24-31-20(15-38-24)16-9-7-8-10-16)19(14-30-23)17-11-18(13-28-12-17)25(33)36-5-2/h11-16H,4-10H2,1-3H3,(H2,29,30,32,35)
InChIKeyRZWKJXJYGCJSIO-UHFFFAOYSA-N
XLogP5.42
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.64
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-cyclopentyl-1,3-thiazol-2-yl)-5-(5-ethoxycarbonyl-3-pyridinyl)-2-(ethylcarbamoylamino)pyridine-3-carboxylate?
The IUPAC name of ethyl 4-(4-cyclopentyl-1,3-thiazol-2-yl)-5-(5-ethoxycarbonyl-3-pyridinyl)-2-(ethylcarbamoylamino)pyridine-3-carboxylate (CID 67290122) is ethyl 4-(4-cyclopentyl-1,3-thiazol-2-yl)-5-(5-ethoxycarbonyl-3-pyridinyl)-2-(ethylcarbamoylamino)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-cyclopentyl-1,3-thiazol-2-yl)-5-(5-ethoxycarbonyl-3-pyridinyl)-2-(ethylcarbamoylamino)pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(4-cyclopentyl-1,3-thiazol-2-yl)-5-(5-ethoxycarbonyl-3-pyridinyl)-2-(ethylcarbamoylamino)pyridine-3-carboxylate is CCNC(=O)Nc1ncc(-c2cncc(C(=O)OCC)c2)c(-c2nc(C3CCCC3)cs2)c1C(=O)OCC.
What is the InChIKey of ethyl 4-(4-cyclopentyl-1,3-thiazol-2-yl)-5-(5-ethoxycarbonyl-3-pyridinyl)-2-(ethylcarbamoylamino)pyridine-3-carboxylate?
The InChIKey is RZWKJXJYGCJSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O5S/c1-4-29-27(35)32-23-22(26(34)37-6-3)21(24-31-20(15-38-24)16-9-7-8-10-16)19(14-30-23)17-11-18(13-28-12-17)25(33)36-5-2/h11-16H,4-10H2,1-3H3,(H2,29,30,32,35).
What are the key properties of ethyl 4-(4-cyclopentyl-1,3-thiazol-2-yl)-5-(5-ethoxycarbonyl-3-pyridinyl)-2-(ethylcarbamoylamino)pyridine-3-carboxylate?
ethyl 4-(4-cyclopentyl-1,3-thiazol-2-yl)-5-(5-ethoxycarbonyl-3-pyridinyl)-2-(ethylcarbamoylamino)pyridine-3-carboxylate has a molecular weight of 537.64 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-cyclopentyl-1,3-thiazol-2-yl)-5-(5-ethoxycarbonyl-3-pyridinyl)-2-(ethylcarbamoylamino)pyridine-3-carboxylate is sourced from PubChem (CID 67290122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).