N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-4-pentylbenzamide

C25H28N4OS — CID 90666388

IUPACN-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)NCCn2cc(Cc3csc4ccccc34)nn2)cc1
InChIInChI=1S/C25H28N4OS/c1-2-3-4-7-19-10-12-20(13-11-19)25(30)26-14-15-29-17-22(27-28-29)16-21-18-31-24-9-6-5-8-23(21)24/h5-6,8-13,17-18H,2-4,7,14-16H2,1H3,(H,26,30)
InChIKeyZWDFMBMQCIFVMI-UHFFFAOYSA-N
MW432.59 g/mol
LogP5.25
Rot. Bonds10

About N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-4-pentylbenzamide

N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-4-pentylbenzamide (PubChem CID 90666388) has the molecular formula C25H28N4OS and a molecular weight of 432.59 g/mol. Its IUPAC name is N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-4-pentylbenzamide.

Molecular Properties

Compound NameN-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-4-pentylbenzamide
PubChem CID90666388
Molecular FormulaC25H28N4OS
Molecular Weight432.59 g/mol
Exact Mass432.20
IUPAC NameN-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)NCCn2cc(Cc3csc4ccccc34)nn2)cc1
InChIInChI=1S/C25H28N4OS/c1-2-3-4-7-19-10-12-20(13-11-19)25(30)26-14-15-29-17-22(27-28-29)16-21-18-31-24-9-6-5-8-23(21)24/h5-6,8-13,17-18H,2-4,7,14-16H2,1H3,(H,26,30)
InChIKeyZWDFMBMQCIFVMI-UHFFFAOYSA-N
XLogP5.25
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-4-pentylbenzamide?
The IUPAC name of N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-4-pentylbenzamide (CID 90666388) is N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-4-pentylbenzamide.
What is the SMILES notation for N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-4-pentylbenzamide?
The canonical SMILES for N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-4-pentylbenzamide is CCCCCc1ccc(C(=O)NCCn2cc(Cc3csc4ccccc34)nn2)cc1.
What is the InChIKey of N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-4-pentylbenzamide?
The InChIKey is ZWDFMBMQCIFVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4OS/c1-2-3-4-7-19-10-12-20(13-11-19)25(30)26-14-15-29-17-22(27-28-29)16-21-18-31-24-9-6-5-8-23(21)24/h5-6,8-13,17-18H,2-4,7,14-16H2,1H3,(H,26,30).
What are the key properties of N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-4-pentylbenzamide?
N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-4-pentylbenzamide has a molecular weight of 432.59 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-4-pentylbenzamide is sourced from PubChem (CID 90666388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).