1-[6-(2-oxo-2-pyridin-3-yl-1-pyrrolidin-3-ylethoxy)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea

C25H23N7O3S — CID 18771937

IUPAC1-[6-(2-oxo-2-pyridin-3-yl-1-pyrrolidin-3-ylethoxy)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea
SMILESO=C(Nc1cccc(OC(C(=O)c2cccnc2)C2CCNC2)n1)Nc1csc(-c2ccncc2)n1
InChIInChI=1S/C25H23N7O3S/c33-22(17-3-2-9-27-13-17)23(18-8-12-28-14-18)35-21-5-1-4-19(29-21)31-25(34)32-20-15-36-24(30-20)16-6-10-26-11-7-16/h1-7,9-11,13,15,18,23,28H,8,12,14H2,(H2,29,31,32,34)
InChIKeyTVJNLSWRSAWYHB-UHFFFAOYSA-N
MW501.57 g/mol
LogP3.88
Rot. Bonds8

About 1-[6-(2-oxo-2-pyridin-3-yl-1-pyrrolidin-3-ylethoxy)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea

1-[6-(2-oxo-2-pyridin-3-yl-1-pyrrolidin-3-ylethoxy)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea (PubChem CID 18771937) has the molecular formula C25H23N7O3S and a molecular weight of 501.57 g/mol. Its IUPAC name is 1-[6-(2-oxo-2-pyridin-3-yl-1-pyrrolidin-3-ylethoxy)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea.

Molecular Properties

Compound Name1-[6-(2-oxo-2-pyridin-3-yl-1-pyrrolidin-3-ylethoxy)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea
PubChem CID18771937
Molecular FormulaC25H23N7O3S
Molecular Weight501.57 g/mol
Exact Mass501.16
IUPAC Name1-[6-(2-oxo-2-pyridin-3-yl-1-pyrrolidin-3-ylethoxy)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea
SMILESO=C(Nc1cccc(OC(C(=O)c2cccnc2)C2CCNC2)n1)Nc1csc(-c2ccncc2)n1
InChIInChI=1S/C25H23N7O3S/c33-22(17-3-2-9-27-13-17)23(18-8-12-28-14-18)35-21-5-1-4-19(29-21)31-25(34)32-20-15-36-24(30-20)16-6-10-26-11-7-16/h1-7,9-11,13,15,18,23,28H,8,12,14H2,(H2,29,31,32,34)
InChIKeyTVJNLSWRSAWYHB-UHFFFAOYSA-N
XLogP3.88
TPSA131.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-oxo-2-pyridin-3-yl-1-pyrrolidin-3-ylethoxy)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea?
The IUPAC name of 1-[6-(2-oxo-2-pyridin-3-yl-1-pyrrolidin-3-ylethoxy)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea (CID 18771937) is 1-[6-(2-oxo-2-pyridin-3-yl-1-pyrrolidin-3-ylethoxy)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea.
What is the SMILES notation for 1-[6-(2-oxo-2-pyridin-3-yl-1-pyrrolidin-3-ylethoxy)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea?
The canonical SMILES for 1-[6-(2-oxo-2-pyridin-3-yl-1-pyrrolidin-3-ylethoxy)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea is O=C(Nc1cccc(OC(C(=O)c2cccnc2)C2CCNC2)n1)Nc1csc(-c2ccncc2)n1.
What is the InChIKey of 1-[6-(2-oxo-2-pyridin-3-yl-1-pyrrolidin-3-ylethoxy)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea?
The InChIKey is TVJNLSWRSAWYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O3S/c33-22(17-3-2-9-27-13-17)23(18-8-12-28-14-18)35-21-5-1-4-19(29-21)31-25(34)32-20-15-36-24(30-20)16-6-10-26-11-7-16/h1-7,9-11,13,15,18,23,28H,8,12,14H2,(H2,29,31,32,34).
What are the key properties of 1-[6-(2-oxo-2-pyridin-3-yl-1-pyrrolidin-3-ylethoxy)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea?
1-[6-(2-oxo-2-pyridin-3-yl-1-pyrrolidin-3-ylethoxy)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea has a molecular weight of 501.57 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-oxo-2-pyridin-3-yl-1-pyrrolidin-3-ylethoxy)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 18771937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).