N-[(1S)-2-(cyclohexylamino)-1-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide

C18H23F3N2O2S — CID 1458568

IUPACN-[(1S)-2-(cyclohexylamino)-1-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)C(F)(F)F)[C@@H](C(=O)NC1CCCCC1)c1ccc(C)s1
InChIInChI=1S/C18H23F3N2O2S/c1-3-11-23(17(25)18(19,20)21)15(14-10-9-12(2)26-14)16(24)22-13-7-5-4-6-8-13/h3,9-10,13,15H,1,4-8,11H2,2H3,(H,22,24)/t15-/m1/s1
InChIKeySPVKCOOPTCXQPY-OAHLLOKOSA-N
MW388.46 g/mol
LogP4.12
Rot. Bonds6

About N-[(1S)-2-(cyclohexylamino)-1-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide

N-[(1S)-2-(cyclohexylamino)-1-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide (PubChem CID 1458568) has the molecular formula C18H23F3N2O2S and a molecular weight of 388.46 g/mol. Its IUPAC name is N-[(1S)-2-(cyclohexylamino)-1-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide.

Molecular Properties

Compound NameN-[(1S)-2-(cyclohexylamino)-1-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
PubChem CID1458568
Molecular FormulaC18H23F3N2O2S
Molecular Weight388.46 g/mol
Exact Mass388.14
IUPAC NameN-[(1S)-2-(cyclohexylamino)-1-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)C(F)(F)F)[C@@H](C(=O)NC1CCCCC1)c1ccc(C)s1
InChIInChI=1S/C18H23F3N2O2S/c1-3-11-23(17(25)18(19,20)21)15(14-10-9-12(2)26-14)16(24)22-13-7-5-4-6-8-13/h3,9-10,13,15H,1,4-8,11H2,2H3,(H,22,24)/t15-/m1/s1
InChIKeySPVKCOOPTCXQPY-OAHLLOKOSA-N
XLogP4.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(cyclohexylamino)-1-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide?
The IUPAC name of N-[(1S)-2-(cyclohexylamino)-1-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide (CID 1458568) is N-[(1S)-2-(cyclohexylamino)-1-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide.
What is the SMILES notation for N-[(1S)-2-(cyclohexylamino)-1-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide?
The canonical SMILES for N-[(1S)-2-(cyclohexylamino)-1-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide is C=CCN(C(=O)C(F)(F)F)[C@@H](C(=O)NC1CCCCC1)c1ccc(C)s1.
What is the InChIKey of N-[(1S)-2-(cyclohexylamino)-1-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide?
The InChIKey is SPVKCOOPTCXQPY-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H23F3N2O2S/c1-3-11-23(17(25)18(19,20)21)15(14-10-9-12(2)26-14)16(24)22-13-7-5-4-6-8-13/h3,9-10,13,15H,1,4-8,11H2,2H3,(H,22,24)/t15-/m1/s1.
What are the key properties of N-[(1S)-2-(cyclohexylamino)-1-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide?
N-[(1S)-2-(cyclohexylamino)-1-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide has a molecular weight of 388.46 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(cyclohexylamino)-1-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide is sourced from PubChem (CID 1458568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).