2-[(3S)-3-(dimethylamino)-3-thiophen-3-ylpropyl]-3-phenylpyrrolidine-1-carboxamide

C20H27N3OS — CID 155620854

IUPAC2-[(3S)-3-(dimethylamino)-3-thiophen-3-ylpropyl]-3-phenylpyrrolidine-1-carboxamide
SMILESCN(C)[C@@H](CCC1C(c2ccccc2)CCN1C(N)=O)c1ccsc1
InChIInChI=1S/C20H27N3OS/c1-22(2)18(16-11-13-25-14-16)8-9-19-17(10-12-23(19)20(21)24)15-6-4-3-5-7-15/h3-7,11,13-14,17-19H,8-10,12H2,1-2H3,(H2,21,24)/t17?,18-,19?/m0/s1
InChIKeyOIXLKHPENJIRSQ-XBMUEBEBSA-N
MW357.52 g/mol
LogP4.07
Rot. Bonds6

About 2-[(3S)-3-(dimethylamino)-3-thiophen-3-ylpropyl]-3-phenylpyrrolidine-1-carboxamide

2-[(3S)-3-(dimethylamino)-3-thiophen-3-ylpropyl]-3-phenylpyrrolidine-1-carboxamide (PubChem CID 155620854) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is 2-[(3S)-3-(dimethylamino)-3-thiophen-3-ylpropyl]-3-phenylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-(dimethylamino)-3-thiophen-3-ylpropyl]-3-phenylpyrrolidine-1-carboxamide
PubChem CID155620854
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name2-[(3S)-3-(dimethylamino)-3-thiophen-3-ylpropyl]-3-phenylpyrrolidine-1-carboxamide
SMILESCN(C)[C@@H](CCC1C(c2ccccc2)CCN1C(N)=O)c1ccsc1
InChIInChI=1S/C20H27N3OS/c1-22(2)18(16-11-13-25-14-16)8-9-19-17(10-12-23(19)20(21)24)15-6-4-3-5-7-15/h3-7,11,13-14,17-19H,8-10,12H2,1-2H3,(H2,21,24)/t17?,18-,19?/m0/s1
InChIKeyOIXLKHPENJIRSQ-XBMUEBEBSA-N
XLogP4.07
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-[3-(dimethylamino)-3-thiophen-3-ylpropyl]-3-phenylpyrrolidine-1-carboxamide
CID 134307354
(3R)-N-[(3R)-3-(dimethylamino)-3-thiophen-3-ylpropyl]-3-phenylpyrrolidine-1-carboxamide;hydrochloride
CID 156759424
(3S)-3-N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]piperidine-1,3-dicarboxamide
CID 94023540
(1S)-N,N-dimethyl-1-thiophen-3-ylpropane-1,3-diamine
CID 134307108
1-(1-benzylpiperidin-4-yl)-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]urea
CID 47024260
(3R)-1-benzyl-N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-5-oxopyrrolidine-3-carboxamide
CID 32630812
1-[2-(dimethylamino)-2-thiophen-3-ylethyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)urea
CID 134307029
N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3,3-diphenylpropanamide
CID 32631467
1-(1-acetylpiperidin-4-yl)-3-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]urea
CID 95161217
1-(1-acetylpiperidin-4-yl)-3-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]urea
CID 95161216
N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-1,3-dihydroisoindole-2-carboxamide;hydrochloride
CID 134307213
1-(2-chlorophenyl)-3-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]urea
CID 51896387

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(dimethylamino)-3-thiophen-3-ylpropyl]-3-phenylpyrrolidine-1-carboxamide?
The IUPAC name of 2-[(3S)-3-(dimethylamino)-3-thiophen-3-ylpropyl]-3-phenylpyrrolidine-1-carboxamide (CID 155620854) is 2-[(3S)-3-(dimethylamino)-3-thiophen-3-ylpropyl]-3-phenylpyrrolidine-1-carboxamide.
What is the SMILES notation for 2-[(3S)-3-(dimethylamino)-3-thiophen-3-ylpropyl]-3-phenylpyrrolidine-1-carboxamide?
The canonical SMILES for 2-[(3S)-3-(dimethylamino)-3-thiophen-3-ylpropyl]-3-phenylpyrrolidine-1-carboxamide is CN(C)[C@@H](CCC1C(c2ccccc2)CCN1C(N)=O)c1ccsc1.
What is the InChIKey of 2-[(3S)-3-(dimethylamino)-3-thiophen-3-ylpropyl]-3-phenylpyrrolidine-1-carboxamide?
The InChIKey is OIXLKHPENJIRSQ-XBMUEBEBSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-22(2)18(16-11-13-25-14-16)8-9-19-17(10-12-23(19)20(21)24)15-6-4-3-5-7-15/h3-7,11,13-14,17-19H,8-10,12H2,1-2H3,(H2,21,24)/t17?,18-,19?/m0/s1.
What are the key properties of 2-[(3S)-3-(dimethylamino)-3-thiophen-3-ylpropyl]-3-phenylpyrrolidine-1-carboxamide?
2-[(3S)-3-(dimethylamino)-3-thiophen-3-ylpropyl]-3-phenylpyrrolidine-1-carboxamide has a molecular weight of 357.52 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(dimethylamino)-3-thiophen-3-ylpropyl]-3-phenylpyrrolidine-1-carboxamide is sourced from PubChem (CID 155620854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).