N-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-2-methylanilino)-2-oxoethyl]thiophene-2-carboxamide

C22H27N3O3S — CID 3211305

IUPACN-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-2-methylanilino)-2-oxoethyl]thiophene-2-carboxamide
SMILESCc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)CNC(=O)c1cccs1
InChIInChI=1S/C22H27N3O3S/c1-16-8-5-6-11-18(16)25(15-20(26)24-17-9-3-2-4-10-17)21(27)14-23-22(28)19-12-7-13-29-19/h5-8,11-13,17H,2-4,9-10,14-15H2,1H3,(H,23,28)(H,24,26)
InChIKeyJOLVZLVYBXPALC-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.27
Rot. Bonds7

About N-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-2-methylanilino)-2-oxoethyl]thiophene-2-carboxamide

N-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-2-methylanilino)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 3211305) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is N-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-2-methylanilino)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-2-methylanilino)-2-oxoethyl]thiophene-2-carboxamide
PubChem CID3211305
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC NameN-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-2-methylanilino)-2-oxoethyl]thiophene-2-carboxamide
SMILESCc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)CNC(=O)c1cccs1
InChIInChI=1S/C22H27N3O3S/c1-16-8-5-6-11-18(16)25(15-20(26)24-17-9-3-2-4-10-17)21(27)14-23-22(28)19-12-7-13-29-19/h5-8,11-13,17H,2-4,9-10,14-15H2,1H3,(H,23,28)(H,24,26)
InChIKeyJOLVZLVYBXPALC-UHFFFAOYSA-N
XLogP3.27
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-2-methylanilino)-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-2-methylanilino)-2-oxoethyl]thiophene-2-carboxamide (CID 3211305) is N-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-2-methylanilino)-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-2-methylanilino)-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-2-methylanilino)-2-oxoethyl]thiophene-2-carboxamide is Cc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)CNC(=O)c1cccs1.
What is the InChIKey of N-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-2-methylanilino)-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is JOLVZLVYBXPALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-16-8-5-6-11-18(16)25(15-20(26)24-17-9-3-2-4-10-17)21(27)14-23-22(28)19-12-7-13-29-19/h5-8,11-13,17H,2-4,9-10,14-15H2,1H3,(H,23,28)(H,24,26).
What are the key properties of N-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-2-methylanilino)-2-oxoethyl]thiophene-2-carboxamide?
N-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-2-methylanilino)-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 413.54 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-2-methylanilino)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 3211305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).