N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-dithiophen-2-ylacetamide;hydrochloride

C23H27ClN2O2S2 — CID 45262749

IUPACN-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-dithiophen-2-ylacetamide;hydrochloride
SMILESCN(C(=O)C(c1cccs1)c1cccs1)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl
InChIInChI=1S/C23H26N2O2S2.ClH/c1-24(23(27)22(20-9-5-13-28-20)21-10-6-14-29-21)19(17-7-3-2-4-8-17)16-25-12-11-18(26)15-25;/h2-10,13-14,18-19,22,26H,11-12,15-16H2,1H3;1H/t18-,19+;/m0./s1
InChIKeySMRDGUBAGXGCGY-GRTNUQQKSA-N
MW463.07 g/mol
LogP4.63
Rot. Bonds7

About N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-dithiophen-2-ylacetamide;hydrochloride

N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-dithiophen-2-ylacetamide;hydrochloride (PubChem CID 45262749) has the molecular formula C23H27ClN2O2S2 and a molecular weight of 463.07 g/mol. Its IUPAC name is N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-dithiophen-2-ylacetamide;hydrochloride.

Molecular Properties

Compound NameN-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-dithiophen-2-ylacetamide;hydrochloride
PubChem CID45262749
Molecular FormulaC23H27ClN2O2S2
Molecular Weight463.07 g/mol
Exact Mass462.12
IUPAC NameN-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-dithiophen-2-ylacetamide;hydrochloride
SMILESCN(C(=O)C(c1cccs1)c1cccs1)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl
InChIInChI=1S/C23H26N2O2S2.ClH/c1-24(23(27)22(20-9-5-13-28-20)21-10-6-14-29-21)19(17-7-3-2-4-8-17)16-25-12-11-18(26)15-25;/h2-10,13-14,18-19,22,26H,11-12,15-16H2,1H3;1H/t18-,19+;/m0./s1
InChIKeySMRDGUBAGXGCGY-GRTNUQQKSA-N
XLogP4.63
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.07
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-Acetyl-thiophen-2-yl)-1-[2-(3-hydroxy-pyrrolidin-1-yl)-1-phenyl-ethyl]-1H-pyridin-2-one
CID 44269951
N-[(S)-2-((S)-3-Hydroxy-pyrrolidin-1-yl)-1-phenyl-ethyl]-N-methyl-2-{4-[(thiophen-2-ylmethanesulfonylamino)-methyl]-phenyl}-acetamide
CID 44399648
N-benzyl-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-4-hydroxypentanamide
CID 162673648
[(3R,4R)-3-[(4-fluorophenyl)methyl-methylamino]-4-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 110108650
N-benzyl-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-3-hydroxypropanamide
CID 162661751
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-dithiophen-2-ylacetamide
CID 44374217
2-(dimethylamino)-2-(3-fluorophenyl)-N-(2-hydroxyethyl)-N-[(3-methyl-2-thienyl)methyl]acetamide
CID 72909092
1-[4-Hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one
CID 75433432
(2R)-2-(dimethylamino)-2-(3-fluorophenyl)-N-(2-hydroxyethyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 97203252
(2S)-2-(dimethylamino)-2-(3-fluorophenyl)-N-(2-hydroxyethyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 97203253
(2S)-1-[(2R,4R)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one
CID 97327866
(2S)-1-[(2R,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one
CID 97327868

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-dithiophen-2-ylacetamide;hydrochloride?
The IUPAC name of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-dithiophen-2-ylacetamide;hydrochloride (CID 45262749) is N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-dithiophen-2-ylacetamide;hydrochloride.
What is the SMILES notation for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-dithiophen-2-ylacetamide;hydrochloride?
The canonical SMILES for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-dithiophen-2-ylacetamide;hydrochloride is CN(C(=O)C(c1cccs1)c1cccs1)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl.
What is the InChIKey of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-dithiophen-2-ylacetamide;hydrochloride?
The InChIKey is SMRDGUBAGXGCGY-GRTNUQQKSA-N. The full InChI is InChI=1S/C23H26N2O2S2.ClH/c1-24(23(27)22(20-9-5-13-28-20)21-10-6-14-29-21)19(17-7-3-2-4-8-17)16-25-12-11-18(26)15-25;/h2-10,13-14,18-19,22,26H,11-12,15-16H2,1H3;1H/t18-,19+;/m0./s1.
What are the key properties of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-dithiophen-2-ylacetamide;hydrochloride?
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-dithiophen-2-ylacetamide;hydrochloride has a molecular weight of 463.07 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-dithiophen-2-ylacetamide;hydrochloride is sourced from PubChem (CID 45262749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).