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

C27H27N3O2S2 — CID 3219096

IUPACN-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
SMILESO=C(NC1CCCCC1)C(c1ccc2ncccc2c1)N(Cc1cccs1)C(=O)c1cccs1
InChIInChI=1S/C27H27N3O2S2/c31-26(29-21-8-2-1-3-9-21)25(20-12-13-23-19(17-20)7-4-14-28-23)30(18-22-10-5-15-33-22)27(32)24-11-6-16-34-24/h4-7,10-17,21,25H,1-3,8-9,18H2,(H,29,31)
InChIKeyJQGWDZYZGHCQOL-UHFFFAOYSA-N
MW489.67 g/mol
LogP6.19
Rot. Bonds7

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

N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide (PubChem CID 3219096) has the molecular formula C27H27N3O2S2 and a molecular weight of 489.67 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
PubChem CID3219096
Molecular FormulaC27H27N3O2S2
Molecular Weight489.67 g/mol
Exact Mass489.15
IUPAC NameN-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
SMILESO=C(NC1CCCCC1)C(c1ccc2ncccc2c1)N(Cc1cccs1)C(=O)c1cccs1
InChIInChI=1S/C27H27N3O2S2/c31-26(29-21-8-2-1-3-9-21)25(20-12-13-23-19(17-20)7-4-14-28-23)30(18-22-10-5-15-33-22)27(32)24-11-6-16-34-24/h4-7,10-17,21,25H,1-3,8-9,18H2,(H,29,31)
InChIKeyJQGWDZYZGHCQOL-UHFFFAOYSA-N
XLogP6.19
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.67
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide (CID 3219096) is N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide is O=C(NC1CCCCC1)C(c1ccc2ncccc2c1)N(Cc1cccs1)C(=O)c1cccs1.
What is the InChIKey of N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide?
The InChIKey is JQGWDZYZGHCQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S2/c31-26(29-21-8-2-1-3-9-21)25(20-12-13-23-19(17-20)7-4-14-28-23)30(18-22-10-5-15-33-22)27(32)24-11-6-16-34-24/h4-7,10-17,21,25H,1-3,8-9,18H2,(H,29,31).
What are the key properties of N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide?
N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide has a molecular weight of 489.67 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 3219096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).