1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea

C17H27N3O2S — CID 100840537

IUPAC1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea
SMILESC[C@H](NC(=O)NC[C@H](c1cccs1)N1CCCC1)[C@@H]1CCCO1
InChIInChI=1S/C17H27N3O2S/c1-13(15-6-4-10-22-15)19-17(21)18-12-14(16-7-5-11-23-16)20-8-2-3-9-20/h5,7,11,13-15H,2-4,6,8-10,12H2,1H3,(H2,18,19,21)/t13-,14+,15-/m0/s1
InChIKeyGCDBGZOHAAAKMN-ZNMIVQPWSA-N
MW337.49 g/mol
LogP2.75
Rot. Bonds6

About 1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea

1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea (PubChem CID 100840537) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea
PubChem CID100840537
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea
SMILESC[C@H](NC(=O)NC[C@H](c1cccs1)N1CCCC1)[C@@H]1CCCO1
InChIInChI=1S/C17H27N3O2S/c1-13(15-6-4-10-22-15)19-17(21)18-12-14(16-7-5-11-23-16)20-8-2-3-9-20/h5,7,11,13-15H,2-4,6,8-10,12H2,1H3,(H2,18,19,21)/t13-,14+,15-/m0/s1
InChIKeyGCDBGZOHAAAKMN-ZNMIVQPWSA-N
XLogP2.75
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 95134541
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]oxolane-2-carboxamide
CID 112504779
1-(4-hydroxy-3-methylbutan-2-yl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
CID 111454012
(3R)-3-acetamido-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3-thiophen-2-ylpropanamide
CID 124839099
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]propanamide;hydrochloride
CID 52984652
1-[(1S)-1-pyridin-3-ylethyl]-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea
CID 94160263
N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-2-thiophen-2-ylsulfanylacetamide
CID 35262137
1-(2-methylpropanoyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)piperidine-4-carboxamide
CID 128925831
1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]urea
CID 124728838
N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]pyrrolidine-1-carboxamide
CID 94494130
2-methylsulfanyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide
CID 134057480
N-[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 34950040

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea?
The IUPAC name of 1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea (CID 100840537) is 1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea.
What is the SMILES notation for 1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea?
The canonical SMILES for 1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea is C[C@H](NC(=O)NC[C@H](c1cccs1)N1CCCC1)[C@@H]1CCCO1.
What is the InChIKey of 1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea?
The InChIKey is GCDBGZOHAAAKMN-ZNMIVQPWSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-13(15-6-4-10-22-15)19-17(21)18-12-14(16-7-5-11-23-16)20-8-2-3-9-20/h5,7,11,13-15H,2-4,6,8-10,12H2,1H3,(H2,18,19,21)/t13-,14+,15-/m0/s1.
What are the key properties of 1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea?
1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea has a molecular weight of 337.49 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea is sourced from PubChem (CID 100840537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).