trans-(1S,2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide

C27H39N3O2S — CID 51348525

IUPACtrans-(1S,2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide
SMILESCCCC(C)COc1ccc([C@H](CN2CCN(C)CC2)NC(=O)[C@H]2C[C@@H]2c2cccs2)cc1
InChIInChI=1S/C27H39N3O2S/c1-4-6-20(2)19-32-22-10-8-21(9-11-22)25(18-30-14-12-29(3)13-15-30)28-27(31)24-17-23(24)26-7-5-16-33-26/h5,7-11,16,20,23-25H,4,6,12-15,17-19H2,1-3H3,(H,28,31)/t20?,23-,24-,25-/m0/s1
InChIKeyQCKLCYQHRUEFHE-FQNOENOBSA-N
MW469.70 g/mol
LogP4.77
Rot. Bonds11

About trans-(1S,2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide (PubChem CID 51348525) has the molecular formula C27H39N3O2S and a molecular weight of 469.70 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide
PubChem CID51348525
Molecular FormulaC27H39N3O2S
Molecular Weight469.70 g/mol
Exact Mass469.28
IUPAC Nametrans-(1S,2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide
SMILESCCCC(C)COc1ccc([C@H](CN2CCN(C)CC2)NC(=O)[C@H]2C[C@@H]2c2cccs2)cc1
InChIInChI=1S/C27H39N3O2S/c1-4-6-20(2)19-32-22-10-8-21(9-11-22)25(18-30-14-12-29(3)13-15-30)28-27(31)24-17-23(24)26-7-5-16-33-26/h5,7-11,16,20,23-25H,4,6,12-15,17-19H2,1-3H3,(H,28,31)/t20?,23-,24-,25-/m0/s1
InChIKeyQCKLCYQHRUEFHE-FQNOENOBSA-N
XLogP4.77
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.70
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-Methoxy-benzyl)-2-thiophen-2-yl-acetamide
CID 670019
2-(4-Isopropyl-phenyl)-N-(4-methoxy-benzyl)-2-[(2-methoxy-ethyl)-(2-thiophen-2-yl-acetyl)-amino]-acetamide
CID 3210926
N-(Cyclopentylcarbamoyl-thiophen-2-yl-methyl)-2,2,2-trifluoro-N-[2-(4-methoxy-phenyl)-ethyl]-acetamide
CID 3153715
N-[1-(4-methoxyphenyl)ethyl]-2-(thiophen-2-yl)acetamide
CID 6466745
N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 24818172
4-(4-Methoxy-phenyl)-thiophene-2-carboxylic acid (2-morpholin-4-yl-ethyl)-amide
CID 3649035
(1S,2S)-N-((R)-2-Hydroxy-1-(4-((S)-2-methylbutoxy)phenyl)ethyl)-2-(thiophen-2-yl)cyclopropanecarboxamide
CID 51348369
1-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2,2-dimethylpropan-1-one
CID 2739546
4-butoxy-N-[2-(thiophen-2-yl)ethyl]benzamide
CID 4920966
N-[2-(4-methoxyphenyl)ethyl]-1-(2-thienylcarbonyl)-4-piperidinecarboxamide
CID 1075567
N-[4-(4-Methoxy-phenyl)-1-(thiophene-2-carbonyl)-piperidin-4-yl]-acetamide
CID 1443995
2-(4-methoxyphenyl)-N-(thiophen-2-ylmethyl)acetamide
CID 2124830

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide (CID 51348525) is trans-(1S,2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide is CCCC(C)COc1ccc([C@H](CN2CCN(C)CC2)NC(=O)[C@H]2C[C@@H]2c2cccs2)cc1.
What is the InChIKey of trans-(1S,2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
The InChIKey is QCKLCYQHRUEFHE-FQNOENOBSA-N. The full InChI is InChI=1S/C27H39N3O2S/c1-4-6-20(2)19-32-22-10-8-21(9-11-22)25(18-30-14-12-29(3)13-15-30)28-27(31)24-17-23(24)26-7-5-16-33-26/h5,7-11,16,20,23-25H,4,6,12-15,17-19H2,1-3H3,(H,28,31)/t20?,23-,24-,25-/m0/s1.
What are the key properties of trans-(1S,2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide has a molecular weight of 469.70 g/mol, XLogP of 4.77, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 51348525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).