N-(2-amino-1-cyclohexyl-2-oxo-1-quinolin-6-ylethyl)-N-benzylthiophene-2-carboxamide

C29H29N3O2S — CID 21156967

IUPACN-(2-amino-1-cyclohexyl-2-oxo-1-quinolin-6-ylethyl)-N-benzylthiophene-2-carboxamide
SMILESNC(=O)C(c1ccc2ncccc2c1)(C1CCCCC1)N(Cc1ccccc1)C(=O)c1cccs1
InChIInChI=1S/C29H29N3O2S/c30-28(34)29(23-12-5-2-6-13-23,24-15-16-25-22(19-24)11-7-17-31-25)32(20-21-9-3-1-4-10-21)27(33)26-14-8-18-35-26/h1,3-4,7-11,14-19,23H,2,5-6,12-13,20H2,(H2,30,34)
InChIKeyTVQHYKIYYSIWDH-UHFFFAOYSA-N
MW483.64 g/mol
LogP5.90
Rot. Bonds7

About N-(2-amino-1-cyclohexyl-2-oxo-1-quinolin-6-ylethyl)-N-benzylthiophene-2-carboxamide

N-(2-amino-1-cyclohexyl-2-oxo-1-quinolin-6-ylethyl)-N-benzylthiophene-2-carboxamide (PubChem CID 21156967) has the molecular formula C29H29N3O2S and a molecular weight of 483.64 g/mol. Its IUPAC name is N-(2-amino-1-cyclohexyl-2-oxo-1-quinolin-6-ylethyl)-N-benzylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-1-cyclohexyl-2-oxo-1-quinolin-6-ylethyl)-N-benzylthiophene-2-carboxamide
PubChem CID21156967
Molecular FormulaC29H29N3O2S
Molecular Weight483.64 g/mol
Exact Mass483.20
IUPAC NameN-(2-amino-1-cyclohexyl-2-oxo-1-quinolin-6-ylethyl)-N-benzylthiophene-2-carboxamide
SMILESNC(=O)C(c1ccc2ncccc2c1)(C1CCCCC1)N(Cc1ccccc1)C(=O)c1cccs1
InChIInChI=1S/C29H29N3O2S/c30-28(34)29(23-12-5-2-6-13-23,24-15-16-25-22(19-24)11-7-17-31-25)32(20-21-9-3-1-4-10-21)27(33)26-14-8-18-35-26/h1,3-4,7-11,14-19,23H,2,5-6,12-13,20H2,(H2,30,34)
InChIKeyTVQHYKIYYSIWDH-UHFFFAOYSA-N
XLogP5.90
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.64
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclohexyl-2-oxo-1-quinolin-6-ylethyl)-N-benzylthiophene-2-carboxamide?
The IUPAC name of N-(2-amino-1-cyclohexyl-2-oxo-1-quinolin-6-ylethyl)-N-benzylthiophene-2-carboxamide (CID 21156967) is N-(2-amino-1-cyclohexyl-2-oxo-1-quinolin-6-ylethyl)-N-benzylthiophene-2-carboxamide.
What is the SMILES notation for N-(2-amino-1-cyclohexyl-2-oxo-1-quinolin-6-ylethyl)-N-benzylthiophene-2-carboxamide?
The canonical SMILES for N-(2-amino-1-cyclohexyl-2-oxo-1-quinolin-6-ylethyl)-N-benzylthiophene-2-carboxamide is NC(=O)C(c1ccc2ncccc2c1)(C1CCCCC1)N(Cc1ccccc1)C(=O)c1cccs1.
What is the InChIKey of N-(2-amino-1-cyclohexyl-2-oxo-1-quinolin-6-ylethyl)-N-benzylthiophene-2-carboxamide?
The InChIKey is TVQHYKIYYSIWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O2S/c30-28(34)29(23-12-5-2-6-13-23,24-15-16-25-22(19-24)11-7-17-31-25)32(20-21-9-3-1-4-10-21)27(33)26-14-8-18-35-26/h1,3-4,7-11,14-19,23H,2,5-6,12-13,20H2,(H2,30,34).
What are the key properties of N-(2-amino-1-cyclohexyl-2-oxo-1-quinolin-6-ylethyl)-N-benzylthiophene-2-carboxamide?
N-(2-amino-1-cyclohexyl-2-oxo-1-quinolin-6-ylethyl)-N-benzylthiophene-2-carboxamide has a molecular weight of 483.64 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclohexyl-2-oxo-1-quinolin-6-ylethyl)-N-benzylthiophene-2-carboxamide is sourced from PubChem (CID 21156967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).