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

C26H30N4OS — CID 90666539

IUPACN-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-4-hexylbenzamide
SMILESCCCCCCc1ccc(C(=O)NCCn2cc(Cc3csc4ccccc34)nn2)cc1
InChIInChI=1S/C26H30N4OS/c1-2-3-4-5-8-20-11-13-21(14-12-20)26(31)27-15-16-30-18-23(28-29-30)17-22-19-32-25-10-7-6-9-24(22)25/h6-7,9-14,18-19H,2-5,8,15-17H2,1H3,(H,27,31)
InChIKeyYVDUEOXIUSVSPO-UHFFFAOYSA-N
MW446.62 g/mol
LogP5.64
Rot. Bonds11

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

N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-4-hexylbenzamide (PubChem CID 90666539) has the molecular formula C26H30N4OS and a molecular weight of 446.62 g/mol. Its IUPAC name is N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-4-hexylbenzamide.

Molecular Properties

Compound NameN-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-4-hexylbenzamide
PubChem CID90666539
Molecular FormulaC26H30N4OS
Molecular Weight446.62 g/mol
Exact Mass446.21
IUPAC NameN-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-4-hexylbenzamide
SMILESCCCCCCc1ccc(C(=O)NCCn2cc(Cc3csc4ccccc34)nn2)cc1
InChIInChI=1S/C26H30N4OS/c1-2-3-4-5-8-20-11-13-21(14-12-20)26(31)27-15-16-30-18-23(28-29-30)17-22-19-32-25-10-7-6-9-24(22)25/h6-7,9-14,18-19H,2-5,8,15-17H2,1H3,(H,27,31)
InChIKeyYVDUEOXIUSVSPO-UHFFFAOYSA-N
XLogP5.64
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 55.64
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-hexylbenzamide?
The IUPAC name of N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-4-hexylbenzamide (CID 90666539) is N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-4-hexylbenzamide.
What is the SMILES notation for N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-4-hexylbenzamide?
The canonical SMILES for N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-4-hexylbenzamide is CCCCCCc1ccc(C(=O)NCCn2cc(Cc3csc4ccccc34)nn2)cc1.
What is the InChIKey of N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-4-hexylbenzamide?
The InChIKey is YVDUEOXIUSVSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4OS/c1-2-3-4-5-8-20-11-13-21(14-12-20)26(31)27-15-16-30-18-23(28-29-30)17-22-19-32-25-10-7-6-9-24(22)25/h6-7,9-14,18-19H,2-5,8,15-17H2,1H3,(H,27,31).
What are the key properties of N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-4-hexylbenzamide?
N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-4-hexylbenzamide has a molecular weight of 446.62 g/mol, XLogP of 5.64, 11 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-hexylbenzamide is sourced from PubChem (CID 90666539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).