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

C28H31N5OS — CID 127049410

IUPAC(4-ethylpiperazin-1-yl)-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone
SMILESCCN1CCN(C(=O)c2cc3c(s2)CCN(c2cccc(-c4nc5ccccc5n4C)c2)C3)CC1
InChIInChI=1S/C28H31N5OS/c1-3-31-13-15-32(16-14-31)28(34)26-18-21-19-33(12-11-25(21)35-26)22-8-6-7-20(17-22)27-29-23-9-4-5-10-24(23)30(27)2/h4-10,17-18H,3,11-16,19H2,1-2H3
InChIKeyHZLOATKXKITFJX-UHFFFAOYSA-N
MW485.66 g/mol
LogP4.64
Rot. Bonds4

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

(4-ethylpiperazin-1-yl)-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone (PubChem CID 127049410) has the molecular formula C28H31N5OS and a molecular weight of 485.66 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl)-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone.

Molecular Properties

Compound Name(4-ethylpiperazin-1-yl)-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone
PubChem CID127049410
Molecular FormulaC28H31N5OS
Molecular Weight485.66 g/mol
Exact Mass485.22
IUPAC Name(4-ethylpiperazin-1-yl)-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone
SMILESCCN1CCN(C(=O)c2cc3c(s2)CCN(c2cccc(-c4nc5ccccc5n4C)c2)C3)CC1
InChIInChI=1S/C28H31N5OS/c1-3-31-13-15-32(16-14-31)28(34)26-18-21-19-33(12-11-25(21)35-26)22-8-6-7-20(17-22)27-29-23-9-4-5-10-24(23)30(27)2/h4-10,17-18H,3,11-16,19H2,1-2H3
InChIKeyHZLOATKXKITFJX-UHFFFAOYSA-N
XLogP4.64
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.66
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-1-yl)-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone?
The IUPAC name of (4-ethylpiperazin-1-yl)-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone (CID 127049410) is (4-ethylpiperazin-1-yl)-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone.
What is the SMILES notation for (4-ethylpiperazin-1-yl)-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone?
The canonical SMILES for (4-ethylpiperazin-1-yl)-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone is CCN1CCN(C(=O)c2cc3c(s2)CCN(c2cccc(-c4nc5ccccc5n4C)c2)C3)CC1.
What is the InChIKey of (4-ethylpiperazin-1-yl)-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone?
The InChIKey is HZLOATKXKITFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5OS/c1-3-31-13-15-32(16-14-31)28(34)26-18-21-19-33(12-11-25(21)35-26)22-8-6-7-20(17-22)27-29-23-9-4-5-10-24(23)30(27)2/h4-10,17-18H,3,11-16,19H2,1-2H3.
What are the key properties of (4-ethylpiperazin-1-yl)-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone?
(4-ethylpiperazin-1-yl)-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone has a molecular weight of 485.66 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-1-yl)-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone is sourced from PubChem (CID 127049410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).