(2S)-N-[[(3R)-1-(3-thiophen-2-ylpropanoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide

C18H27N3O2S — CID 100649493

IUPAC(2S)-N-[[(3R)-1-(3-thiophen-2-ylpropanoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NC[C@H]1CCCN(C(=O)CCc2cccs2)C1)[C@@H]1CCCN1
InChIInChI=1S/C18H27N3O2S/c22-17(8-7-15-5-3-11-24-15)21-10-2-4-14(13-21)12-20-18(23)16-6-1-9-19-16/h3,5,11,14,16,19H,1-2,4,6-10,12-13H2,(H,20,23)/t14-,16+/m1/s1
InChIKeyQKKZZMRXNOKQAA-ZBFHGGJFSA-N
MW349.50 g/mol
LogP1.79
Rot. Bonds6

About (2S)-N-[[(3R)-1-(3-thiophen-2-ylpropanoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide

(2S)-N-[[(3R)-1-(3-thiophen-2-ylpropanoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 100649493) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is (2S)-N-[[(3R)-1-(3-thiophen-2-ylpropanoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[(3R)-1-(3-thiophen-2-ylpropanoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID100649493
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name(2S)-N-[[(3R)-1-(3-thiophen-2-ylpropanoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NC[C@H]1CCCN(C(=O)CCc2cccs2)C1)[C@@H]1CCCN1
InChIInChI=1S/C18H27N3O2S/c22-17(8-7-15-5-3-11-24-15)21-10-2-4-14(13-21)12-20-18(23)16-6-1-9-19-16/h3,5,11,14,16,19H,1-2,4,6-10,12-13H2,(H,20,23)/t14-,16+/m1/s1
InChIKeyQKKZZMRXNOKQAA-ZBFHGGJFSA-N
XLogP1.79
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[[(3R)-1-butanoylpiperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 124574195
1-[3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 43422310
(2R)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 93263831
(2S)-N-[[(3R)-1-(4-fluorobenzoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 100649814
(2R)-N-[[(3R)-1-(2,3-dimethylbenzoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 100649892
(2S)-N-[[(3S)-1-(cyclopentanecarbonyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 124700133
N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]morpholine-3-carboxamide
CID 119865355
1-[(3R)-3-aminopyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one;hydrochloride
CID 119410848
1-[(3S)-3-[(6-methyl-3-pyridinyl)methyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 124996672
N-[[1-(4-thiophen-2-ylbutanoyl)piperidin-3-yl]methyl]thiophene-2-sulfonamide
CID 45252310
N-propan-2-yl-1-(3-thiophen-2-ylpropanoyl)piperidine-3-carboxamide
CID 91953826
(2S)-N-[[(3R)-1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 124698807

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(3R)-1-(3-thiophen-2-ylpropanoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[(3R)-1-(3-thiophen-2-ylpropanoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide (CID 100649493) is (2S)-N-[[(3R)-1-(3-thiophen-2-ylpropanoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[(3R)-1-(3-thiophen-2-ylpropanoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[(3R)-1-(3-thiophen-2-ylpropanoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide is O=C(NC[C@H]1CCCN(C(=O)CCc2cccs2)C1)[C@@H]1CCCN1.
What is the InChIKey of (2S)-N-[[(3R)-1-(3-thiophen-2-ylpropanoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is QKKZZMRXNOKQAA-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H27N3O2S/c22-17(8-7-15-5-3-11-24-15)21-10-2-4-14(13-21)12-20-18(23)16-6-1-9-19-16/h3,5,11,14,16,19H,1-2,4,6-10,12-13H2,(H,20,23)/t14-,16+/m1/s1.
What are the key properties of (2S)-N-[[(3R)-1-(3-thiophen-2-ylpropanoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide?
(2S)-N-[[(3R)-1-(3-thiophen-2-ylpropanoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 349.50 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[(3R)-1-(3-thiophen-2-ylpropanoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 100649493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).