[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(2-methylpiperidin-1-yl)methanone

C28H30N4OS — CID 127048387

IUPAC[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(2-methylpiperidin-1-yl)methanone
SMILESCC1CCCCN1C(=O)c1cc2c(s1)CCN(c1cccc(-c3nc4ccccc4n3C)c1)C2
InChIInChI=1S/C28H30N4OS/c1-19-8-5-6-14-32(19)28(33)26-17-21-18-31(15-13-25(21)34-26)22-10-7-9-20(16-22)27-29-23-11-3-4-12-24(23)30(27)2/h3-4,7,9-12,16-17,19H,5-6,8,13-15,18H2,1-2H3
InChIKeyXKCWHTAAIQHKKI-UHFFFAOYSA-N
MW470.64 g/mol
LogP5.88
Rot. Bonds3

About [5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(2-methylpiperidin-1-yl)methanone

[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(2-methylpiperidin-1-yl)methanone (PubChem CID 127048387) has the molecular formula C28H30N4OS and a molecular weight of 470.64 g/mol. Its IUPAC name is [5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(2-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(2-methylpiperidin-1-yl)methanone
PubChem CID127048387
Molecular FormulaC28H30N4OS
Molecular Weight470.64 g/mol
Exact Mass470.21
IUPAC Name[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(2-methylpiperidin-1-yl)methanone
SMILESCC1CCCCN1C(=O)c1cc2c(s1)CCN(c1cccc(-c3nc4ccccc4n3C)c1)C2
InChIInChI=1S/C28H30N4OS/c1-19-8-5-6-14-32(19)28(33)26-17-21-18-31(15-13-25(21)34-26)22-10-7-9-20(16-22)27-29-23-11-3-4-12-24(23)30(27)2/h3-4,7,9-12,16-17,19H,5-6,8,13-15,18H2,1-2H3
InChIKeyXKCWHTAAIQHKKI-UHFFFAOYSA-N
XLogP5.88
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.64
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(2-methylpiperidin-1-yl)methanone?
The IUPAC name of [5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(2-methylpiperidin-1-yl)methanone (CID 127048387) is [5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(2-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(2-methylpiperidin-1-yl)methanone?
The canonical SMILES for [5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(2-methylpiperidin-1-yl)methanone is CC1CCCCN1C(=O)c1cc2c(s1)CCN(c1cccc(-c3nc4ccccc4n3C)c1)C2.
What is the InChIKey of [5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(2-methylpiperidin-1-yl)methanone?
The InChIKey is XKCWHTAAIQHKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4OS/c1-19-8-5-6-14-32(19)28(33)26-17-21-18-31(15-13-25(21)34-26)22-10-7-9-20(16-22)27-29-23-11-3-4-12-24(23)30(27)2/h3-4,7,9-12,16-17,19H,5-6,8,13-15,18H2,1-2H3.
What are the key properties of [5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(2-methylpiperidin-1-yl)methanone?
[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(2-methylpiperidin-1-yl)methanone has a molecular weight of 470.64 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(2-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 127048387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).