N-[2-(dicyclohexylmethylamino)ethyl]-3-methoxy-1-benzothiophene-2-carboxamide

C25H36N2O2S — CID 19008819

IUPACN-[2-(dicyclohexylmethylamino)ethyl]-3-methoxy-1-benzothiophene-2-carboxamide
SMILESCOc1c(C(=O)NCCNC(C2CCCCC2)C2CCCCC2)sc2ccccc12
InChIInChI=1S/C25H36N2O2S/c1-29-23-20-14-8-9-15-21(20)30-24(23)25(28)27-17-16-26-22(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h8-9,14-15,18-19,22,26H,2-7,10-13,16-17H2,1H3,(H,27,28)
InChIKeyPFGAMNFIJUESQD-UHFFFAOYSA-N
MW428.64 g/mol
LogP5.76
Rot. Bonds8

About N-[2-(dicyclohexylmethylamino)ethyl]-3-methoxy-1-benzothiophene-2-carboxamide

N-[2-(dicyclohexylmethylamino)ethyl]-3-methoxy-1-benzothiophene-2-carboxamide (PubChem CID 19008819) has the molecular formula C25H36N2O2S and a molecular weight of 428.64 g/mol. Its IUPAC name is N-[2-(dicyclohexylmethylamino)ethyl]-3-methoxy-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(dicyclohexylmethylamino)ethyl]-3-methoxy-1-benzothiophene-2-carboxamide
PubChem CID19008819
Molecular FormulaC25H36N2O2S
Molecular Weight428.64 g/mol
Exact Mass428.25
IUPAC NameN-[2-(dicyclohexylmethylamino)ethyl]-3-methoxy-1-benzothiophene-2-carboxamide
SMILESCOc1c(C(=O)NCCNC(C2CCCCC2)C2CCCCC2)sc2ccccc12
InChIInChI=1S/C25H36N2O2S/c1-29-23-20-14-8-9-15-21(20)30-24(23)25(28)27-17-16-26-22(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h8-9,14-15,18-19,22,26H,2-7,10-13,16-17H2,1H3,(H,27,28)
InChIKeyPFGAMNFIJUESQD-UHFFFAOYSA-N
XLogP5.76
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.64
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(dicyclohexylmethylamino)ethyl]-3-methoxy-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(dicyclohexylmethylamino)ethyl]-3-methoxy-1-benzothiophene-2-carboxamide (CID 19008819) is N-[2-(dicyclohexylmethylamino)ethyl]-3-methoxy-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(dicyclohexylmethylamino)ethyl]-3-methoxy-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(dicyclohexylmethylamino)ethyl]-3-methoxy-1-benzothiophene-2-carboxamide is COc1c(C(=O)NCCNC(C2CCCCC2)C2CCCCC2)sc2ccccc12.
What is the InChIKey of N-[2-(dicyclohexylmethylamino)ethyl]-3-methoxy-1-benzothiophene-2-carboxamide?
The InChIKey is PFGAMNFIJUESQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O2S/c1-29-23-20-14-8-9-15-21(20)30-24(23)25(28)27-17-16-26-22(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h8-9,14-15,18-19,22,26H,2-7,10-13,16-17H2,1H3,(H,27,28).
What are the key properties of N-[2-(dicyclohexylmethylamino)ethyl]-3-methoxy-1-benzothiophene-2-carboxamide?
N-[2-(dicyclohexylmethylamino)ethyl]-3-methoxy-1-benzothiophene-2-carboxamide has a molecular weight of 428.64 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dicyclohexylmethylamino)ethyl]-3-methoxy-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 19008819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).