3-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-1-(3-chloro-2-ethyl-4-pyridinyl)pyrrolidin-2-one

C27H27ClN4O2S — CID 166629434

IUPAC3-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-1-(3-chloro-2-ethyl-4-pyridinyl)pyrrolidin-2-one
SMILESCCc1nccc(N2CCC(N3CCC(c4nc(-c5cc6ccccc6o5)cs4)CC3)C2=O)c1Cl
InChIInChI=1S/C27H27ClN4O2S/c1-2-19-25(28)21(7-11-29-19)32-14-10-22(27(32)33)31-12-8-17(9-13-31)26-30-20(16-35-26)24-15-18-5-3-4-6-23(18)34-24/h3-7,11,15-17,22H,2,8-10,12-14H2,1H3
InChIKeyDNBAXGWDKWKDNW-UHFFFAOYSA-N
MW507.06 g/mol
LogP6.15
Rot. Bonds5

About 3-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-1-(3-chloro-2-ethyl-4-pyridinyl)pyrrolidin-2-one

3-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-1-(3-chloro-2-ethyl-4-pyridinyl)pyrrolidin-2-one (PubChem CID 166629434) has the molecular formula C27H27ClN4O2S and a molecular weight of 507.06 g/mol. Its IUPAC name is 3-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-1-(3-chloro-2-ethyl-4-pyridinyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-1-(3-chloro-2-ethyl-4-pyridinyl)pyrrolidin-2-one
PubChem CID166629434
Molecular FormulaC27H27ClN4O2S
Molecular Weight507.06 g/mol
Exact Mass506.15
IUPAC Name3-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-1-(3-chloro-2-ethyl-4-pyridinyl)pyrrolidin-2-one
SMILESCCc1nccc(N2CCC(N3CCC(c4nc(-c5cc6ccccc6o5)cs4)CC3)C2=O)c1Cl
InChIInChI=1S/C27H27ClN4O2S/c1-2-19-25(28)21(7-11-29-19)32-14-10-22(27(32)33)31-12-8-17(9-13-31)26-30-20(16-35-26)24-15-18-5-3-4-6-23(18)34-24/h3-7,11,15-17,22H,2,8-10,12-14H2,1H3
InChIKeyDNBAXGWDKWKDNW-UHFFFAOYSA-N
XLogP6.15
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.06
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-1-(3-chloro-2-ethyl-4-pyridinyl)pyrrolidin-2-one?
The IUPAC name of 3-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-1-(3-chloro-2-ethyl-4-pyridinyl)pyrrolidin-2-one (CID 166629434) is 3-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-1-(3-chloro-2-ethyl-4-pyridinyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-1-(3-chloro-2-ethyl-4-pyridinyl)pyrrolidin-2-one?
The canonical SMILES for 3-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-1-(3-chloro-2-ethyl-4-pyridinyl)pyrrolidin-2-one is CCc1nccc(N2CCC(N3CCC(c4nc(-c5cc6ccccc6o5)cs4)CC3)C2=O)c1Cl.
What is the InChIKey of 3-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-1-(3-chloro-2-ethyl-4-pyridinyl)pyrrolidin-2-one?
The InChIKey is DNBAXGWDKWKDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O2S/c1-2-19-25(28)21(7-11-29-19)32-14-10-22(27(32)33)31-12-8-17(9-13-31)26-30-20(16-35-26)24-15-18-5-3-4-6-23(18)34-24/h3-7,11,15-17,22H,2,8-10,12-14H2,1H3.
What are the key properties of 3-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-1-(3-chloro-2-ethyl-4-pyridinyl)pyrrolidin-2-one?
3-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-1-(3-chloro-2-ethyl-4-pyridinyl)pyrrolidin-2-one has a molecular weight of 507.06 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-1-(3-chloro-2-ethyl-4-pyridinyl)pyrrolidin-2-one is sourced from PubChem (CID 166629434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).