1-(4-acetylpiperazin-1-yl)-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one

C23H29N3O2S — CID 46078476

IUPAC1-(4-acetylpiperazin-1-yl)-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
SMILESCC(=O)N1CCN(C(=O)C(C)N2CCc3sccc3C2c2ccccc2C)CC1
InChIInChI=1S/C23H29N3O2S/c1-16-6-4-5-7-19(16)22-20-9-15-29-21(20)8-10-26(22)17(2)23(28)25-13-11-24(12-14-25)18(3)27/h4-7,9,15,17,22H,8,10-14H2,1-3H3
InChIKeyNHZCYZIPAKKYQU-UHFFFAOYSA-N
MW411.57 g/mol
LogP3.08
Rot. Bonds3

About 1-(4-acetylpiperazin-1-yl)-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one

1-(4-acetylpiperazin-1-yl)-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (PubChem CID 46078476) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
PubChem CID46078476
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Name1-(4-acetylpiperazin-1-yl)-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
SMILESCC(=O)N1CCN(C(=O)C(C)N2CCc3sccc3C2c2ccccc2C)CC1
InChIInChI=1S/C23H29N3O2S/c1-16-6-4-5-7-19(16)22-20-9-15-29-21(20)8-10-26(22)17(2)23(28)25-13-11-24(12-14-25)18(3)27/h4-7,9,15,17,22H,8,10-14H2,1-3H3
InChIKeyNHZCYZIPAKKYQU-UHFFFAOYSA-N
XLogP3.08
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (CID 46078476) is 1-(4-acetylpiperazin-1-yl)-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one is CC(=O)N1CCN(C(=O)C(C)N2CCc3sccc3C2c2ccccc2C)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
The InChIKey is NHZCYZIPAKKYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-16-6-4-5-7-19(16)22-20-9-15-29-21(20)8-10-26(22)17(2)23(28)25-13-11-24(12-14-25)18(3)27/h4-7,9,15,17,22H,8,10-14H2,1-3H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
1-(4-acetylpiperazin-1-yl)-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one has a molecular weight of 411.57 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 46078476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).