N-[(1R)-2,2,2-trichloro-1-(cyclohexylamino)ethyl]thiophene-2-carboxamide

C13H17Cl3N2OS — CID 1100413

IUPACN-[(1R)-2,2,2-trichloro-1-(cyclohexylamino)ethyl]thiophene-2-carboxamide
SMILESO=C(N[C@@H](NC1CCCCC1)C(Cl)(Cl)Cl)c1cccs1
InChIInChI=1S/C13H17Cl3N2OS/c14-13(15,16)12(17-9-5-2-1-3-6-9)18-11(19)10-7-4-8-20-10/h4,7-9,12,17H,1-3,5-6H2,(H,18,19)/t12-/m1/s1
InChIKeyCLMJESKGHLCROD-GFCCVEGCSA-N
MW355.72 g/mol
LogP4.10
Rot. Bonds4

About N-[(1R)-2,2,2-trichloro-1-(cyclohexylamino)ethyl]thiophene-2-carboxamide

N-[(1R)-2,2,2-trichloro-1-(cyclohexylamino)ethyl]thiophene-2-carboxamide (PubChem CID 1100413) has the molecular formula C13H17Cl3N2OS and a molecular weight of 355.72 g/mol. Its IUPAC name is N-[(1R)-2,2,2-trichloro-1-(cyclohexylamino)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2,2,2-trichloro-1-(cyclohexylamino)ethyl]thiophene-2-carboxamide
PubChem CID1100413
Molecular FormulaC13H17Cl3N2OS
Molecular Weight355.72 g/mol
Exact Mass354.01
IUPAC NameN-[(1R)-2,2,2-trichloro-1-(cyclohexylamino)ethyl]thiophene-2-carboxamide
SMILESO=C(N[C@@H](NC1CCCCC1)C(Cl)(Cl)Cl)c1cccs1
InChIInChI=1S/C13H17Cl3N2OS/c14-13(15,16)12(17-9-5-2-1-3-6-9)18-11(19)10-7-4-8-20-10/h4,7-9,12,17H,1-3,5-6H2,(H,18,19)/t12-/m1/s1
InChIKeyCLMJESKGHLCROD-GFCCVEGCSA-N
XLogP4.10
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.72
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]thiophene-2-carboxamide
CID 794769
3-methyl-N-[2,2,2-trichloro-1-(cyclohexylamino)ethyl]benzamide
CID 4231231
N-[(R)-cyclopentyl(thiophen-2-yl)methyl]thiophene-2-carboxamide
CID 39032304
N-[2,2,2-trichloro-1-(4-iodoanilino)ethyl]thiophene-2-carboxamide
CID 2843522
N-[2,2,2-trichloro-1-[2-(dimethylamino)ethylamino]ethyl]thiophene-2-carboxamide
CID 3788652
N-[4-(cyclohexylamino)phenyl]thiophene-2-carboxamide
CID 112980718
N-[(1S)-2,2,2-trichloro-1-(3,4-dimethylanilino)ethyl]thiophene-2-carboxamide
CID 1159829
2,2-dimethyl-N-[2,2,2-trichloro-1-(cyclohexylamino)ethyl]propanamide
CID 3096961
N-[2-(cyclooctylamino)-2-oxoethyl]thiophene-2-carboxamide
CID 4082368
methyl 2-[[(1R)-2,2,2-trichloro-1-(thiophene-2-carbonylamino)ethyl]amino]benzoate
CID 1100414
N-[2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]thiophene-2-carboxamide
CID 18839573
N-cycloheptyl-2-oxo-2-thiophen-2-ylacetamide
CID 82119541

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,2,2-trichloro-1-(cyclohexylamino)ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[(1R)-2,2,2-trichloro-1-(cyclohexylamino)ethyl]thiophene-2-carboxamide (CID 1100413) is N-[(1R)-2,2,2-trichloro-1-(cyclohexylamino)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(1R)-2,2,2-trichloro-1-(cyclohexylamino)ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(1R)-2,2,2-trichloro-1-(cyclohexylamino)ethyl]thiophene-2-carboxamide is O=C(N[C@@H](NC1CCCCC1)C(Cl)(Cl)Cl)c1cccs1.
What is the InChIKey of N-[(1R)-2,2,2-trichloro-1-(cyclohexylamino)ethyl]thiophene-2-carboxamide?
The InChIKey is CLMJESKGHLCROD-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17Cl3N2OS/c14-13(15,16)12(17-9-5-2-1-3-6-9)18-11(19)10-7-4-8-20-10/h4,7-9,12,17H,1-3,5-6H2,(H,18,19)/t12-/m1/s1.
What are the key properties of N-[(1R)-2,2,2-trichloro-1-(cyclohexylamino)ethyl]thiophene-2-carboxamide?
N-[(1R)-2,2,2-trichloro-1-(cyclohexylamino)ethyl]thiophene-2-carboxamide has a molecular weight of 355.72 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2,2,2-trichloro-1-(cyclohexylamino)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 1100413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).