4-(2-methylpropoxy)-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]benzamide

C21H28N2O2S — CID 35123222

IUPAC4-(2-methylpropoxy)-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]benzamide
SMILESCC(C)COc1ccc(C(=O)NC[C@@H](c2cccs2)N2CCCC2)cc1
InChIInChI=1S/C21H28N2O2S/c1-16(2)15-25-18-9-7-17(8-10-18)21(24)22-14-19(20-6-5-13-26-20)23-11-3-4-12-23/h5-10,13,16,19H,3-4,11-12,14-15H2,1-2H3,(H,22,24)/t19-/m0/s1
InChIKeyXKYMPOGQBYRWBQ-IBGZPJMESA-N
MW372.53 g/mol
LogP4.35
Rot. Bonds8

About 4-(2-methylpropoxy)-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]benzamide

4-(2-methylpropoxy)-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]benzamide (PubChem CID 35123222) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is 4-(2-methylpropoxy)-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]benzamide.

Molecular Properties

Compound Name4-(2-methylpropoxy)-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]benzamide
PubChem CID35123222
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name4-(2-methylpropoxy)-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]benzamide
SMILESCC(C)COc1ccc(C(=O)NC[C@@H](c2cccs2)N2CCCC2)cc1
InChIInChI=1S/C21H28N2O2S/c1-16(2)15-25-18-9-7-17(8-10-18)21(24)22-14-19(20-6-5-13-26-20)23-11-3-4-12-23/h5-10,13,16,19H,3-4,11-12,14-15H2,1-2H3,(H,22,24)/t19-/m0/s1
InChIKeyXKYMPOGQBYRWBQ-IBGZPJMESA-N
XLogP4.35
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-ethoxybenzamide
CID 17012429
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-ethoxybenzamide;hydrochloride
CID 52984636
4-butoxy-N-[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 35340992
N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)-4-propan-2-yloxybenzamide
CID 17012146
4-(difluoromethoxy)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 46522609
4-(pyridin-4-ylmethoxy)-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 36996936
4-iodo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 43006512
4-bromo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 17012026
N-[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 34950040
N-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 35042267
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-tert-butylbenzamide;hydrochloride
CID 52984647
4-phenyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 42917071

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropoxy)-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]benzamide?
The IUPAC name of 4-(2-methylpropoxy)-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]benzamide (CID 35123222) is 4-(2-methylpropoxy)-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]benzamide.
What is the SMILES notation for 4-(2-methylpropoxy)-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]benzamide?
The canonical SMILES for 4-(2-methylpropoxy)-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]benzamide is CC(C)COc1ccc(C(=O)NC[C@@H](c2cccs2)N2CCCC2)cc1.
What is the InChIKey of 4-(2-methylpropoxy)-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]benzamide?
The InChIKey is XKYMPOGQBYRWBQ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-16(2)15-25-18-9-7-17(8-10-18)21(24)22-14-19(20-6-5-13-26-20)23-11-3-4-12-23/h5-10,13,16,19H,3-4,11-12,14-15H2,1-2H3,(H,22,24)/t19-/m0/s1.
What are the key properties of 4-(2-methylpropoxy)-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]benzamide?
4-(2-methylpropoxy)-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]benzamide has a molecular weight of 372.53 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropoxy)-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]benzamide is sourced from PubChem (CID 35123222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).