trans-(1S,2S)-N-[(1R)-1-[4-(2-ethylbutoxy)phenyl]-2-hydroxyethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide

C22H29NO3S — CID 51348521

IUPACtrans-(1S,2S)-N-[(1R)-1-[4-(2-ethylbutoxy)phenyl]-2-hydroxyethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide
SMILESCCC(CC)COc1ccc([C@H](CO)NC(=O)[C@H]2C[C@@H]2c2cccs2)cc1
InChIInChI=1S/C22H29NO3S/c1-3-15(4-2)14-26-17-9-7-16(8-10-17)20(13-24)23-22(25)19-12-18(19)21-6-5-11-27-21/h5-11,15,18-20,24H,3-4,12-14H2,1-2H3,(H,23,25)/t18-,19-,20-/m0/s1
InChIKeyZCKFGZKHQMPAHJ-UFYCRDLUSA-N
MW387.55 g/mol
LogP4.52
Rot. Bonds10

About trans-(1S,2S)-N-[(1R)-1-[4-(2-ethylbutoxy)phenyl]-2-hydroxyethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[(1R)-1-[4-(2-ethylbutoxy)phenyl]-2-hydroxyethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide (PubChem CID 51348521) has the molecular formula C22H29NO3S and a molecular weight of 387.55 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(1R)-1-[4-(2-ethylbutoxy)phenyl]-2-hydroxyethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[(1R)-1-[4-(2-ethylbutoxy)phenyl]-2-hydroxyethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide
PubChem CID51348521
Molecular FormulaC22H29NO3S
Molecular Weight387.55 g/mol
Exact Mass387.19
IUPAC Nametrans-(1S,2S)-N-[(1R)-1-[4-(2-ethylbutoxy)phenyl]-2-hydroxyethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide
SMILESCCC(CC)COc1ccc([C@H](CO)NC(=O)[C@H]2C[C@@H]2c2cccs2)cc1
InChIInChI=1S/C22H29NO3S/c1-3-15(4-2)14-26-17-9-7-16(8-10-17)20(13-24)23-22(25)19-12-18(19)21-6-5-11-27-21/h5-11,15,18-20,24H,3-4,12-14H2,1-2H3,(H,23,25)/t18-,19-,20-/m0/s1
InChIKeyZCKFGZKHQMPAHJ-UFYCRDLUSA-N
XLogP4.52
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1S,2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide
CID 51348525
N-[2-hydroxy-1-[2-methoxy-4-(4-methylphenyl)phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide
CID 75628593
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide
CID 110004375
N-(4-methoxyphenyl)-2-thiophen-2-ylcyclopropane-1-carboxamide
CID 110681350
N-(2-methoxyethyl)-2-thiophen-2-ylcyclopropane-1-carboxamide
CID 110681278
N-[1-[4-(2-methylpentoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-(2-thiophen-2-ylcyclopropyl)acetamide
CID 123790268
N-[2-methoxy-1-(4-methoxyphenyl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 123567569
trans-(1S,2S)-N-[(1R)-1-(6-ethoxy-3-pyridinyl)-2-hydroxyethyl]-2-phenylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[(1R)-1-(6-ethoxy-3-pyridinyl)-2-methoxyethyl]-2-phenylcyclopropane-1-carboxamide
CID 161089526
2-(4-ethoxyphenyl)-N-(2-thiophen-2-ylcyclopropyl)acetamide
CID 110741722
N-[(2-methoxyphenyl)methyl]-2-thiophen-2-ylcyclopropane-1-carboxamide
CID 110681294
2-[(2-hydroxy-1-phenylethyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 114390983
cis-(1S,2R)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 124756785

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(1R)-1-[4-(2-ethylbutoxy)phenyl]-2-hydroxyethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[(1R)-1-[4-(2-ethylbutoxy)phenyl]-2-hydroxyethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide (CID 51348521) is trans-(1S,2S)-N-[(1R)-1-[4-(2-ethylbutoxy)phenyl]-2-hydroxyethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[(1R)-1-[4-(2-ethylbutoxy)phenyl]-2-hydroxyethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[(1R)-1-[4-(2-ethylbutoxy)phenyl]-2-hydroxyethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide is CCC(CC)COc1ccc([C@H](CO)NC(=O)[C@H]2C[C@@H]2c2cccs2)cc1.
What is the InChIKey of trans-(1S,2S)-N-[(1R)-1-[4-(2-ethylbutoxy)phenyl]-2-hydroxyethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
The InChIKey is ZCKFGZKHQMPAHJ-UFYCRDLUSA-N. The full InChI is InChI=1S/C22H29NO3S/c1-3-15(4-2)14-26-17-9-7-16(8-10-17)20(13-24)23-22(25)19-12-18(19)21-6-5-11-27-21/h5-11,15,18-20,24H,3-4,12-14H2,1-2H3,(H,23,25)/t18-,19-,20-/m0/s1.
What are the key properties of trans-(1S,2S)-N-[(1R)-1-[4-(2-ethylbutoxy)phenyl]-2-hydroxyethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-[(1R)-1-[4-(2-ethylbutoxy)phenyl]-2-hydroxyethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide has a molecular weight of 387.55 g/mol, XLogP of 4.52, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[(1R)-1-[4-(2-ethylbutoxy)phenyl]-2-hydroxyethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 51348521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).