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

C27H32N6O5S — CID 67289700

IUPACethyl 5-(5-ethoxycarbonyl-3-pyridinyl)-2-(ethylcarbamoylamino)-4-(4-piperidin-4-yl-1,3-thiazol-2-yl)pyridine-3-carboxylate
SMILESCCNC(=O)Nc1ncc(-c2cncc(C(=O)OCC)c2)c(-c2nc(C3CCNCC3)cs2)c1C(=O)OCC
InChIInChI=1S/C27H32N6O5S/c1-4-30-27(36)33-23-22(26(35)38-6-3)21(24-32-20(15-39-24)16-7-9-28-10-8-16)19(14-31-23)17-11-18(13-29-12-17)25(34)37-5-2/h11-16,28H,4-10H2,1-3H3,(H2,30,31,33,36)
InChIKeyNYGVARXAEXVRBB-UHFFFAOYSA-N
MW552.66 g/mol
LogP4.23
Rot. Bonds9

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

ethyl 5-(5-ethoxycarbonyl-3-pyridinyl)-2-(ethylcarbamoylamino)-4-(4-piperidin-4-yl-1,3-thiazol-2-yl)pyridine-3-carboxylate (PubChem CID 67289700) has the molecular formula C27H32N6O5S and a molecular weight of 552.66 g/mol. Its IUPAC name is ethyl 5-(5-ethoxycarbonyl-3-pyridinyl)-2-(ethylcarbamoylamino)-4-(4-piperidin-4-yl-1,3-thiazol-2-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(5-ethoxycarbonyl-3-pyridinyl)-2-(ethylcarbamoylamino)-4-(4-piperidin-4-yl-1,3-thiazol-2-yl)pyridine-3-carboxylate
PubChem CID67289700
Molecular FormulaC27H32N6O5S
Molecular Weight552.66 g/mol
Exact Mass552.22
IUPAC Nameethyl 5-(5-ethoxycarbonyl-3-pyridinyl)-2-(ethylcarbamoylamino)-4-(4-piperidin-4-yl-1,3-thiazol-2-yl)pyridine-3-carboxylate
SMILESCCNC(=O)Nc1ncc(-c2cncc(C(=O)OCC)c2)c(-c2nc(C3CCNCC3)cs2)c1C(=O)OCC
InChIInChI=1S/C27H32N6O5S/c1-4-30-27(36)33-23-22(26(35)38-6-3)21(24-32-20(15-39-24)16-7-9-28-10-8-16)19(14-31-23)17-11-18(13-29-12-17)25(34)37-5-2/h11-16,28H,4-10H2,1-3H3,(H2,30,31,33,36)
InChIKeyNYGVARXAEXVRBB-UHFFFAOYSA-N
XLogP4.23
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.66
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(5-ethoxycarbonyl-3-pyridinyl)-2-(ethylcarbamoylamino)-4-(4-piperidin-4-yl-1,3-thiazol-2-yl)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-(5-ethoxycarbonyl-3-pyridinyl)-2-(ethylcarbamoylamino)-4-(4-piperidin-4-yl-1,3-thiazol-2-yl)pyridine-3-carboxylate (CID 67289700) is ethyl 5-(5-ethoxycarbonyl-3-pyridinyl)-2-(ethylcarbamoylamino)-4-(4-piperidin-4-yl-1,3-thiazol-2-yl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-(5-ethoxycarbonyl-3-pyridinyl)-2-(ethylcarbamoylamino)-4-(4-piperidin-4-yl-1,3-thiazol-2-yl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-(5-ethoxycarbonyl-3-pyridinyl)-2-(ethylcarbamoylamino)-4-(4-piperidin-4-yl-1,3-thiazol-2-yl)pyridine-3-carboxylate is CCNC(=O)Nc1ncc(-c2cncc(C(=O)OCC)c2)c(-c2nc(C3CCNCC3)cs2)c1C(=O)OCC.
What is the InChIKey of ethyl 5-(5-ethoxycarbonyl-3-pyridinyl)-2-(ethylcarbamoylamino)-4-(4-piperidin-4-yl-1,3-thiazol-2-yl)pyridine-3-carboxylate?
The InChIKey is NYGVARXAEXVRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O5S/c1-4-30-27(36)33-23-22(26(35)38-6-3)21(24-32-20(15-39-24)16-7-9-28-10-8-16)19(14-31-23)17-11-18(13-29-12-17)25(34)37-5-2/h11-16,28H,4-10H2,1-3H3,(H2,30,31,33,36).
What are the key properties of ethyl 5-(5-ethoxycarbonyl-3-pyridinyl)-2-(ethylcarbamoylamino)-4-(4-piperidin-4-yl-1,3-thiazol-2-yl)pyridine-3-carboxylate?
ethyl 5-(5-ethoxycarbonyl-3-pyridinyl)-2-(ethylcarbamoylamino)-4-(4-piperidin-4-yl-1,3-thiazol-2-yl)pyridine-3-carboxylate has a molecular weight of 552.66 g/mol, XLogP of 4.23, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(5-ethoxycarbonyl-3-pyridinyl)-2-(ethylcarbamoylamino)-4-(4-piperidin-4-yl-1,3-thiazol-2-yl)pyridine-3-carboxylate is sourced from PubChem (CID 67289700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).