6-[1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-thieno[2,3-c]pyridin-2-ylhexan-1-one

C27H28N4O2S2 — CID 147985860

IUPAC6-[1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-thieno[2,3-c]pyridin-2-ylhexan-1-one
SMILESO=C(CCCCCC1CCN(C(=O)c2csc(-c3cccnc3)n2)CC1)c1cc2ccncc2s1
InChIInChI=1S/C27H28N4O2S2/c32-23(24-15-20-8-12-29-17-25(20)35-24)7-3-1-2-5-19-9-13-31(14-10-19)27(33)22-18-34-26(30-22)21-6-4-11-28-16-21/h4,6,8,11-12,15-19H,1-3,5,7,9-10,13-14H2
InChIKeyIUCRVYUTOSIYOP-UHFFFAOYSA-N
MW504.68 g/mol
LogP6.50
Rot. Bonds9

About 6-[1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-thieno[2,3-c]pyridin-2-ylhexan-1-one

6-[1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-thieno[2,3-c]pyridin-2-ylhexan-1-one (PubChem CID 147985860) has the molecular formula C27H28N4O2S2 and a molecular weight of 504.68 g/mol. Its IUPAC name is 6-[1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-thieno[2,3-c]pyridin-2-ylhexan-1-one.

Molecular Properties

Compound Name6-[1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-thieno[2,3-c]pyridin-2-ylhexan-1-one
PubChem CID147985860
Molecular FormulaC27H28N4O2S2
Molecular Weight504.68 g/mol
Exact Mass504.17
IUPAC Name6-[1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-thieno[2,3-c]pyridin-2-ylhexan-1-one
SMILESO=C(CCCCCC1CCN(C(=O)c2csc(-c3cccnc3)n2)CC1)c1cc2ccncc2s1
InChIInChI=1S/C27H28N4O2S2/c32-23(24-15-20-8-12-29-17-25(20)35-24)7-3-1-2-5-19-9-13-31(14-10-19)27(33)22-18-34-26(30-22)21-6-4-11-28-16-21/h4,6,8,11-12,15-19H,1-3,5,7,9-10,13-14H2
InChIKeyIUCRVYUTOSIYOP-UHFFFAOYSA-N
XLogP6.50
TPSA76.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.68
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-thieno[2,3-c]pyridin-2-ylhexan-1-one?
The IUPAC name of 6-[1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-thieno[2,3-c]pyridin-2-ylhexan-1-one (CID 147985860) is 6-[1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-thieno[2,3-c]pyridin-2-ylhexan-1-one.
What is the SMILES notation for 6-[1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-thieno[2,3-c]pyridin-2-ylhexan-1-one?
The canonical SMILES for 6-[1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-thieno[2,3-c]pyridin-2-ylhexan-1-one is O=C(CCCCCC1CCN(C(=O)c2csc(-c3cccnc3)n2)CC1)c1cc2ccncc2s1.
What is the InChIKey of 6-[1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-thieno[2,3-c]pyridin-2-ylhexan-1-one?
The InChIKey is IUCRVYUTOSIYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S2/c32-23(24-15-20-8-12-29-17-25(20)35-24)7-3-1-2-5-19-9-13-31(14-10-19)27(33)22-18-34-26(30-22)21-6-4-11-28-16-21/h4,6,8,11-12,15-19H,1-3,5,7,9-10,13-14H2.
What are the key properties of 6-[1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-thieno[2,3-c]pyridin-2-ylhexan-1-one?
6-[1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-thieno[2,3-c]pyridin-2-ylhexan-1-one has a molecular weight of 504.68 g/mol, XLogP of 6.50, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-thieno[2,3-c]pyridin-2-ylhexan-1-one is sourced from PubChem (CID 147985860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).