1-[4-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl]piperazin-1-yl]ethanone

C28H29N5O2S — CID 127048766

IUPAC1-[4-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cc3c(s2)CCN(c2cccc(-c4nc5ccccc5n4C)c2)C3)CC1
InChIInChI=1S/C28H29N5O2S/c1-19(34)31-12-14-32(15-13-31)28(35)26-17-21-18-33(11-10-25(21)36-26)22-7-5-6-20(16-22)27-29-23-8-3-4-9-24(23)30(27)2/h3-9,16-17H,10-15,18H2,1-2H3
InChIKeyISXRAPCBSUKPIY-UHFFFAOYSA-N
MW499.64 g/mol
LogP4.17
Rot. Bonds3

About 1-[4-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl]piperazin-1-yl]ethanone

1-[4-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl]piperazin-1-yl]ethanone (PubChem CID 127048766) has the molecular formula C28H29N5O2S and a molecular weight of 499.64 g/mol. Its IUPAC name is 1-[4-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl]piperazin-1-yl]ethanone
PubChem CID127048766
Molecular FormulaC28H29N5O2S
Molecular Weight499.64 g/mol
Exact Mass499.20
IUPAC Name1-[4-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cc3c(s2)CCN(c2cccc(-c4nc5ccccc5n4C)c2)C3)CC1
InChIInChI=1S/C28H29N5O2S/c1-19(34)31-12-14-32(15-13-31)28(35)26-17-21-18-33(11-10-25(21)36-26)22-7-5-6-20(16-22)27-29-23-8-3-4-9-24(23)30(27)2/h3-9,16-17H,10-15,18H2,1-2H3
InChIKeyISXRAPCBSUKPIY-UHFFFAOYSA-N
XLogP4.17
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl]piperazin-1-yl]ethanone (CID 127048766) is 1-[4-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2cc3c(s2)CCN(c2cccc(-c4nc5ccccc5n4C)c2)C3)CC1.
What is the InChIKey of 1-[4-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is ISXRAPCBSUKPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2S/c1-19(34)31-12-14-32(15-13-31)28(35)26-17-21-18-33(11-10-25(21)36-26)22-7-5-6-20(16-22)27-29-23-8-3-4-9-24(23)30(27)2/h3-9,16-17H,10-15,18H2,1-2H3.
What are the key properties of 1-[4-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl]piperazin-1-yl]ethanone?
1-[4-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 499.64 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 127048766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).