N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]thiophene-2-carboxamide

C29H29N3O2S — CID 3210612

IUPACN-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]thiophene-2-carboxamide
SMILESO=C(NC1CCCCC1)C(c1ccc2ncccc2c1)N(Cc1ccccc1)C(=O)c1cccs1
InChIInChI=1S/C29H29N3O2S/c33-28(31-24-12-5-2-6-13-24)27(23-15-16-25-22(19-23)11-7-17-30-25)32(20-21-9-3-1-4-10-21)29(34)26-14-8-18-35-26/h1,3-4,7-11,14-19,24,27H,2,5-6,12-13,20H2,(H,31,33)
InChIKeyKEKDMBVZYUUSSJ-UHFFFAOYSA-N
MW483.64 g/mol
LogP6.13
Rot. Bonds7

About N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]thiophene-2-carboxamide

N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]thiophene-2-carboxamide (PubChem CID 3210612) has the molecular formula C29H29N3O2S and a molecular weight of 483.64 g/mol. Its IUPAC name is N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]thiophene-2-carboxamide
PubChem CID3210612
Molecular FormulaC29H29N3O2S
Molecular Weight483.64 g/mol
Exact Mass483.20
IUPAC NameN-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]thiophene-2-carboxamide
SMILESO=C(NC1CCCCC1)C(c1ccc2ncccc2c1)N(Cc1ccccc1)C(=O)c1cccs1
InChIInChI=1S/C29H29N3O2S/c33-28(31-24-12-5-2-6-13-24)27(23-15-16-25-22(19-23)11-7-17-30-25)32(20-21-9-3-1-4-10-21)29(34)26-14-8-18-35-26/h1,3-4,7-11,14-19,24,27H,2,5-6,12-13,20H2,(H,31,33)
InChIKeyKEKDMBVZYUUSSJ-UHFFFAOYSA-N
XLogP6.13
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.64
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]thiophene-2-carboxamide?
The IUPAC name of N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]thiophene-2-carboxamide (CID 3210612) is N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]thiophene-2-carboxamide?
The canonical SMILES for N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]thiophene-2-carboxamide is O=C(NC1CCCCC1)C(c1ccc2ncccc2c1)N(Cc1ccccc1)C(=O)c1cccs1.
What is the InChIKey of N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]thiophene-2-carboxamide?
The InChIKey is KEKDMBVZYUUSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O2S/c33-28(31-24-12-5-2-6-13-24)27(23-15-16-25-22(19-23)11-7-17-30-25)32(20-21-9-3-1-4-10-21)29(34)26-14-8-18-35-26/h1,3-4,7-11,14-19,24,27H,2,5-6,12-13,20H2,(H,31,33).
What are the key properties of N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]thiophene-2-carboxamide?
N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]thiophene-2-carboxamide has a molecular weight of 483.64 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]thiophene-2-carboxamide is sourced from PubChem (CID 3210612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).