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

C26H37N3O2S — CID 67430825

IUPACtrans-(1S,2S)-N-[(1R)-1-[4-[(2S)-2-methylbutoxy]phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide
SMILESCC[C@H](C)COc1ccc([C@H](CN2CCN(C)CC2)NC(=O)[C@H]2C[C@@H]2c2cccs2)cc1
InChIInChI=1S/C26H37N3O2S/c1-4-19(2)18-31-21-9-7-20(8-10-21)24(17-29-13-11-28(3)12-14-29)27-26(30)23-16-22(23)25-6-5-15-32-25/h5-10,15,19,22-24H,4,11-14,16-18H2,1-3H3,(H,27,30)/t19-,22-,23-,24-/m0/s1
InChIKeyOUMDAINHRSQZMA-HCUBDLJJSA-N
MW455.67 g/mol
LogP4.38
Rot. Bonds10

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

trans-(1S,2S)-N-[(1R)-1-[4-[(2S)-2-methylbutoxy]phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide (PubChem CID 67430825) has the molecular formula C26H37N3O2S and a molecular weight of 455.67 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(1R)-1-[4-[(2S)-2-methylbutoxy]phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[(1R)-1-[4-[(2S)-2-methylbutoxy]phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide
PubChem CID67430825
Molecular FormulaC26H37N3O2S
Molecular Weight455.67 g/mol
Exact Mass455.26
IUPAC Nametrans-(1S,2S)-N-[(1R)-1-[4-[(2S)-2-methylbutoxy]phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide
SMILESCC[C@H](C)COc1ccc([C@H](CN2CCN(C)CC2)NC(=O)[C@H]2C[C@@H]2c2cccs2)cc1
InChIInChI=1S/C26H37N3O2S/c1-4-19(2)18-31-21-9-7-20(8-10-21)24(17-29-13-11-28(3)12-14-29)27-26(30)23-16-22(23)25-6-5-15-32-25/h5-10,15,19,22-24H,4,11-14,16-18H2,1-3H3,(H,27,30)/t19-,22-,23-,24-/m0/s1
InChIKeyOUMDAINHRSQZMA-HCUBDLJJSA-N
XLogP4.38
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.67
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(1R)-1-[4-[(2S)-2-methylbutoxy]phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[(1R)-1-[4-[(2S)-2-methylbutoxy]phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide (CID 67430825) is trans-(1S,2S)-N-[(1R)-1-[4-[(2S)-2-methylbutoxy]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-[(2S)-2-methylbutoxy]phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[(1R)-1-[4-[(2S)-2-methylbutoxy]phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide is CC[C@H](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-[(2S)-2-methylbutoxy]phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
The InChIKey is OUMDAINHRSQZMA-HCUBDLJJSA-N. The full InChI is InChI=1S/C26H37N3O2S/c1-4-19(2)18-31-21-9-7-20(8-10-21)24(17-29-13-11-28(3)12-14-29)27-26(30)23-16-22(23)25-6-5-15-32-25/h5-10,15,19,22-24H,4,11-14,16-18H2,1-3H3,(H,27,30)/t19-,22-,23-,24-/m0/s1.
What are the key properties of trans-(1S,2S)-N-[(1R)-1-[4-[(2S)-2-methylbutoxy]phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-[(1R)-1-[4-[(2S)-2-methylbutoxy]phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide has a molecular weight of 455.67 g/mol, XLogP of 4.38, 10 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-[(2S)-2-methylbutoxy]phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 67430825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).