N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C24H29N5O2S — CID 60622129

IUPACN-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC(C)(C)C1CCc2sc(C(=O)Nc3ncn(CC(=O)NCc4ccccc4)n3)cc2C1
InChIInChI=1S/C24H29N5O2S/c1-24(2,3)18-9-10-19-17(11-18)12-20(32-19)22(31)27-23-26-15-29(28-23)14-21(30)25-13-16-7-5-4-6-8-16/h4-8,12,15,18H,9-11,13-14H2,1-3H3,(H,25,30)(H,27,28,31)
InChIKeyJMXMBBNYDLJNCG-UHFFFAOYSA-N
MW451.60 g/mol
LogP4.06
Rot. Bonds6

About N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 60622129) has the molecular formula C24H29N5O2S and a molecular weight of 451.60 g/mol. Its IUPAC name is N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID60622129
Molecular FormulaC24H29N5O2S
Molecular Weight451.60 g/mol
Exact Mass451.20
IUPAC NameN-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC(C)(C)C1CCc2sc(C(=O)Nc3ncn(CC(=O)NCc4ccccc4)n3)cc2C1
InChIInChI=1S/C24H29N5O2S/c1-24(2,3)18-9-10-19-17(11-18)12-20(32-19)22(31)27-23-26-15-29(28-23)14-21(30)25-13-16-7-5-4-6-8-16/h4-8,12,15,18H,9-11,13-14H2,1-3H3,(H,25,30)(H,27,28,31)
InChIKeyJMXMBBNYDLJNCG-UHFFFAOYSA-N
XLogP4.06
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 60622129) is N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CC(C)(C)C1CCc2sc(C(=O)Nc3ncn(CC(=O)NCc4ccccc4)n3)cc2C1.
What is the InChIKey of N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is JMXMBBNYDLJNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2S/c1-24(2,3)18-9-10-19-17(11-18)12-20(32-19)22(31)27-23-26-15-29(28-23)14-21(30)25-13-16-7-5-4-6-8-16/h4-8,12,15,18H,9-11,13-14H2,1-3H3,(H,25,30)(H,27,28,31).
What are the key properties of N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 451.60 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 60622129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).