N-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

C25H35N3O3S2 — CID 34941503

IUPACN-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESCC1CCN([C@@H](CNC(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)c2cccs2)CC1
InChIInChI=1S/C25H35N3O3S2/c1-20-12-16-27(17-13-20)23(24-5-4-18-32-24)19-26-25(29)11-8-21-6-9-22(10-7-21)33(30,31)28-14-2-3-15-28/h4-7,9-10,18,20,23H,2-3,8,11-17,19H2,1H3,(H,26,29)/t23-/m0/s1
InChIKeyCIHYPZMLVQCCMO-QHCPKHFHSA-N
MW489.71 g/mol
LogP4.05
Rot. Bonds9

About N-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

N-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (PubChem CID 34941503) has the molecular formula C25H35N3O3S2 and a molecular weight of 489.71 g/mol. Its IUPAC name is N-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound NameN-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
PubChem CID34941503
Molecular FormulaC25H35N3O3S2
Molecular Weight489.71 g/mol
Exact Mass489.21
IUPAC NameN-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESCC1CCN([C@@H](CNC(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)c2cccs2)CC1
InChIInChI=1S/C25H35N3O3S2/c1-20-12-16-27(17-13-20)23(24-5-4-18-32-24)19-26-25(29)11-8-21-6-9-22(10-7-21)33(30,31)28-14-2-3-15-28/h4-7,9-10,18,20,23H,2-3,8,11-17,19H2,1H3,(H,26,29)/t23-/m0/s1
InChIKeyCIHYPZMLVQCCMO-QHCPKHFHSA-N
XLogP4.05
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.71
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-piperidin-1-ylsulfonylphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)propanamide
CID 43006531
3-(4-morpholin-4-ylsulfonylphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)propanamide
CID 42907294
4-amino-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]butanamide;dihydrochloride
CID 119830784
N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 55657990
N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 25471814
3-amino-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]butanamide
CID 119830777
N-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 39948405
N-[4-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]-4-oxobutyl]benzamide
CID 46522585
N-[(2S)-2-(4-methylpiperidin-1-yl)-2-phenylethyl]-3-pyridin-4-ylpropanamide
CID 92584194
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111323394
3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]propanamide
CID 24658934
N-(2-phenylbutyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 43016058

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of N-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (CID 34941503) is N-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for N-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for N-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is CC1CCN([C@@H](CNC(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)c2cccs2)CC1.
What is the InChIKey of N-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is CIHYPZMLVQCCMO-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H35N3O3S2/c1-20-12-16-27(17-13-20)23(24-5-4-18-32-24)19-26-25(29)11-8-21-6-9-22(10-7-21)33(30,31)28-14-2-3-15-28/h4-7,9-10,18,20,23H,2-3,8,11-17,19H2,1H3,(H,26,29)/t23-/m0/s1.
What are the key properties of N-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
N-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 489.71 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 34941503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).