N-benzyl-4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazine-1-carboxamide

C27H29FN4O2S — CID 46168015

IUPACN-benzyl-4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazine-1-carboxamide
SMILESO=C(CN1CCc2sccc2C1c1cccc(F)c1)N1CCN(C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C27H29FN4O2S/c28-22-8-4-7-21(17-22)26-23-10-16-35-24(23)9-11-32(26)19-25(33)30-12-14-31(15-13-30)27(34)29-18-20-5-2-1-3-6-20/h1-8,10,16-17,26H,9,11-15,18-19H2,(H,29,34)
InChIKeyRELGFKYUZLEINF-UHFFFAOYSA-N
MW492.62 g/mol
LogP3.89
Rot. Bonds5

About N-benzyl-4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazine-1-carboxamide

N-benzyl-4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazine-1-carboxamide (PubChem CID 46168015) has the molecular formula C27H29FN4O2S and a molecular weight of 492.62 g/mol. Its IUPAC name is N-benzyl-4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazine-1-carboxamide
PubChem CID46168015
Molecular FormulaC27H29FN4O2S
Molecular Weight492.62 g/mol
Exact Mass492.20
IUPAC NameN-benzyl-4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazine-1-carboxamide
SMILESO=C(CN1CCc2sccc2C1c1cccc(F)c1)N1CCN(C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C27H29FN4O2S/c28-22-8-4-7-21(17-22)26-23-10-16-35-24(23)9-11-32(26)19-25(33)30-12-14-31(15-13-30)27(34)29-18-20-5-2-1-3-6-20/h1-8,10,16-17,26H,9,11-15,18-19H2,(H,29,34)
InChIKeyRELGFKYUZLEINF-UHFFFAOYSA-N
XLogP3.89
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazine-1-carboxamide?
The IUPAC name of N-benzyl-4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazine-1-carboxamide (CID 46168015) is N-benzyl-4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazine-1-carboxamide.
What is the SMILES notation for N-benzyl-4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazine-1-carboxamide?
The canonical SMILES for N-benzyl-4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazine-1-carboxamide is O=C(CN1CCc2sccc2C1c1cccc(F)c1)N1CCN(C(=O)NCc2ccccc2)CC1.
What is the InChIKey of N-benzyl-4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazine-1-carboxamide?
The InChIKey is RELGFKYUZLEINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O2S/c28-22-8-4-7-21(17-22)26-23-10-16-35-24(23)9-11-32(26)19-25(33)30-12-14-31(15-13-30)27(34)29-18-20-5-2-1-3-6-20/h1-8,10,16-17,26H,9,11-15,18-19H2,(H,29,34).
What are the key properties of N-benzyl-4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazine-1-carboxamide?
N-benzyl-4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazine-1-carboxamide has a molecular weight of 492.62 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazine-1-carboxamide is sourced from PubChem (CID 46168015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).