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

C27H32N4OS — CID 90666540

IUPACN-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-4-heptylbenzamide
SMILESCCCCCCCc1ccc(C(=O)NCCn2cc(Cc3csc4ccccc34)nn2)cc1
InChIInChI=1S/C27H32N4OS/c1-2-3-4-5-6-9-21-12-14-22(15-13-21)27(32)28-16-17-31-19-24(29-30-31)18-23-20-33-26-11-8-7-10-25(23)26/h7-8,10-15,19-20H,2-6,9,16-18H2,1H3,(H,28,32)
InChIKeyKFOYBOHBSOBJFM-UHFFFAOYSA-N
MW460.65 g/mol
LogP6.03
Rot. Bonds12

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

N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-4-heptylbenzamide (PubChem CID 90666540) has the molecular formula C27H32N4OS and a molecular weight of 460.65 g/mol. Its IUPAC name is N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-4-heptylbenzamide.

Molecular Properties

Compound NameN-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-4-heptylbenzamide
PubChem CID90666540
Molecular FormulaC27H32N4OS
Molecular Weight460.65 g/mol
Exact Mass460.23
IUPAC NameN-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-4-heptylbenzamide
SMILESCCCCCCCc1ccc(C(=O)NCCn2cc(Cc3csc4ccccc34)nn2)cc1
InChIInChI=1S/C27H32N4OS/c1-2-3-4-5-6-9-21-12-14-22(15-13-21)27(32)28-16-17-31-19-24(29-30-31)18-23-20-33-26-11-8-7-10-25(23)26/h7-8,10-15,19-20H,2-6,9,16-18H2,1H3,(H,28,32)
InChIKeyKFOYBOHBSOBJFM-UHFFFAOYSA-N
XLogP6.03
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.65
LogP ≤ 56.03
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-heptylbenzamide?
The IUPAC name of N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-4-heptylbenzamide (CID 90666540) is N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-4-heptylbenzamide.
What is the SMILES notation for N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-4-heptylbenzamide?
The canonical SMILES for N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-4-heptylbenzamide is CCCCCCCc1ccc(C(=O)NCCn2cc(Cc3csc4ccccc34)nn2)cc1.
What is the InChIKey of N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-4-heptylbenzamide?
The InChIKey is KFOYBOHBSOBJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4OS/c1-2-3-4-5-6-9-21-12-14-22(15-13-21)27(32)28-16-17-31-19-24(29-30-31)18-23-20-33-26-11-8-7-10-25(23)26/h7-8,10-15,19-20H,2-6,9,16-18H2,1H3,(H,28,32).
What are the key properties of N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-4-heptylbenzamide?
N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-4-heptylbenzamide has a molecular weight of 460.65 g/mol, XLogP of 6.03, 12 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-heptylbenzamide is sourced from PubChem (CID 90666540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).