2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4-chloro-3-methyl-1,2-thiazol-5-yl)propanamide

C23H23ClN4O2S2 — CID 166631120

IUPAC2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4-chloro-3-methyl-1,2-thiazol-5-yl)propanamide
SMILESCc1nsc(NC(=O)C(C)N2CCC(c3nc(-c4cc5ccccc5o4)cs3)CC2)c1Cl
InChIInChI=1S/C23H23ClN4O2S2/c1-13-20(24)23(32-27-13)26-21(29)14(2)28-9-7-15(8-10-28)22-25-17(12-31-22)19-11-16-5-3-4-6-18(16)30-19/h3-6,11-12,14-15H,7-10H2,1-2H3,(H,26,29)
InChIKeyDEOIBWALTXMUDR-UHFFFAOYSA-N
MW487.05 g/mol
LogP6.18
Rot. Bonds5

About 2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4-chloro-3-methyl-1,2-thiazol-5-yl)propanamide

2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4-chloro-3-methyl-1,2-thiazol-5-yl)propanamide (PubChem CID 166631120) has the molecular formula C23H23ClN4O2S2 and a molecular weight of 487.05 g/mol. Its IUPAC name is 2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4-chloro-3-methyl-1,2-thiazol-5-yl)propanamide.

Molecular Properties

Compound Name2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4-chloro-3-methyl-1,2-thiazol-5-yl)propanamide
PubChem CID166631120
Molecular FormulaC23H23ClN4O2S2
Molecular Weight487.05 g/mol
Exact Mass486.10
IUPAC Name2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4-chloro-3-methyl-1,2-thiazol-5-yl)propanamide
SMILESCc1nsc(NC(=O)C(C)N2CCC(c3nc(-c4cc5ccccc5o4)cs3)CC2)c1Cl
InChIInChI=1S/C23H23ClN4O2S2/c1-13-20(24)23(32-27-13)26-21(29)14(2)28-9-7-15(8-10-28)22-25-17(12-31-22)19-11-16-5-3-4-6-18(16)30-19/h3-6,11-12,14-15H,7-10H2,1-2H3,(H,26,29)
InChIKeyDEOIBWALTXMUDR-UHFFFAOYSA-N
XLogP6.18
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.05
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4-chloro-3-methyl-1,2-thiazol-5-yl)propanamide?
The IUPAC name of 2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4-chloro-3-methyl-1,2-thiazol-5-yl)propanamide (CID 166631120) is 2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4-chloro-3-methyl-1,2-thiazol-5-yl)propanamide.
What is the SMILES notation for 2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4-chloro-3-methyl-1,2-thiazol-5-yl)propanamide?
The canonical SMILES for 2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4-chloro-3-methyl-1,2-thiazol-5-yl)propanamide is Cc1nsc(NC(=O)C(C)N2CCC(c3nc(-c4cc5ccccc5o4)cs3)CC2)c1Cl.
What is the InChIKey of 2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4-chloro-3-methyl-1,2-thiazol-5-yl)propanamide?
The InChIKey is DEOIBWALTXMUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2S2/c1-13-20(24)23(32-27-13)26-21(29)14(2)28-9-7-15(8-10-28)22-25-17(12-31-22)19-11-16-5-3-4-6-18(16)30-19/h3-6,11-12,14-15H,7-10H2,1-2H3,(H,26,29).
What are the key properties of 2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4-chloro-3-methyl-1,2-thiazol-5-yl)propanamide?
2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4-chloro-3-methyl-1,2-thiazol-5-yl)propanamide has a molecular weight of 487.05 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4-chloro-3-methyl-1,2-thiazol-5-yl)propanamide is sourced from PubChem (CID 166631120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).