1-[[(2S)-oxolan-2-yl]methyl]-3-(2-pyridin-4-ylethyl)-1-(thiophen-3-ylmethyl)urea

C18H23N3O2S — CID 126450055

IUPAC1-[[(2S)-oxolan-2-yl]methyl]-3-(2-pyridin-4-ylethyl)-1-(thiophen-3-ylmethyl)urea
SMILESO=C(NCCc1ccncc1)N(Cc1ccsc1)C[C@@H]1CCCO1
InChIInChI=1S/C18H23N3O2S/c22-18(20-9-5-15-3-7-19-8-4-15)21(12-16-6-11-24-14-16)13-17-2-1-10-23-17/h3-4,6-8,11,14,17H,1-2,5,9-10,12-13H2,(H,20,22)/t17-/m0/s1
InChIKeyMLRWODLZNUUFIJ-KRWDZBQOSA-N
MW345.47 g/mol
LogP3.08
Rot. Bonds7

About 1-[[(2S)-oxolan-2-yl]methyl]-3-(2-pyridin-4-ylethyl)-1-(thiophen-3-ylmethyl)urea

1-[[(2S)-oxolan-2-yl]methyl]-3-(2-pyridin-4-ylethyl)-1-(thiophen-3-ylmethyl)urea (PubChem CID 126450055) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-[[(2S)-oxolan-2-yl]methyl]-3-(2-pyridin-4-ylethyl)-1-(thiophen-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[[(2S)-oxolan-2-yl]methyl]-3-(2-pyridin-4-ylethyl)-1-(thiophen-3-ylmethyl)urea
PubChem CID126450055
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name1-[[(2S)-oxolan-2-yl]methyl]-3-(2-pyridin-4-ylethyl)-1-(thiophen-3-ylmethyl)urea
SMILESO=C(NCCc1ccncc1)N(Cc1ccsc1)C[C@@H]1CCCO1
InChIInChI=1S/C18H23N3O2S/c22-18(20-9-5-15-3-7-19-8-4-15)21(12-16-6-11-24-14-16)13-17-2-1-10-23-17/h3-4,6-8,11,14,17H,1-2,5,9-10,12-13H2,(H,20,22)/t17-/m0/s1
InChIKeyMLRWODLZNUUFIJ-KRWDZBQOSA-N
XLogP3.08
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)urea
CID 126445049
3-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)urea
CID 126453947
3-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-3-ylmethyl)urea
CID 119074829
N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 99930542
[(2S)-oxolan-2-yl]methyl-(pyridin-4-ylmethyl)carbamic acid;hydrochloride
CID 66997327
3-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)-1-(2,2,2-trifluoroethyl)urea
CID 100676621
3-(4-ethoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)urea
CID 97456365
N-[[(2S)-oxolan-2-yl]methyl]-4-(tetrazol-1-yl)-N-(thiophen-3-ylmethyl)benzamide
CID 99940406
N-[[(2S)-oxolan-2-yl]methyl]-5-propan-2-yl-N-(thiophen-3-ylmethyl)-1,2-oxazole-3-carboxamide
CID 95146887
6-oxo-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1H-pyridine-2-carboxamide
CID 50981472
3-(2-ethylsulfanylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)urea
CID 97436140
3-(2-ethylsulfanylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)urea
CID 97436139

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-3-(2-pyridin-4-ylethyl)-1-(thiophen-3-ylmethyl)urea?
The IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-3-(2-pyridin-4-ylethyl)-1-(thiophen-3-ylmethyl)urea (CID 126450055) is 1-[[(2S)-oxolan-2-yl]methyl]-3-(2-pyridin-4-ylethyl)-1-(thiophen-3-ylmethyl)urea.
What is the SMILES notation for 1-[[(2S)-oxolan-2-yl]methyl]-3-(2-pyridin-4-ylethyl)-1-(thiophen-3-ylmethyl)urea?
The canonical SMILES for 1-[[(2S)-oxolan-2-yl]methyl]-3-(2-pyridin-4-ylethyl)-1-(thiophen-3-ylmethyl)urea is O=C(NCCc1ccncc1)N(Cc1ccsc1)C[C@@H]1CCCO1.
What is the InChIKey of 1-[[(2S)-oxolan-2-yl]methyl]-3-(2-pyridin-4-ylethyl)-1-(thiophen-3-ylmethyl)urea?
The InChIKey is MLRWODLZNUUFIJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H23N3O2S/c22-18(20-9-5-15-3-7-19-8-4-15)21(12-16-6-11-24-14-16)13-17-2-1-10-23-17/h3-4,6-8,11,14,17H,1-2,5,9-10,12-13H2,(H,20,22)/t17-/m0/s1.
What are the key properties of 1-[[(2S)-oxolan-2-yl]methyl]-3-(2-pyridin-4-ylethyl)-1-(thiophen-3-ylmethyl)urea?
1-[[(2S)-oxolan-2-yl]methyl]-3-(2-pyridin-4-ylethyl)-1-(thiophen-3-ylmethyl)urea has a molecular weight of 345.47 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-oxolan-2-yl]methyl]-3-(2-pyridin-4-ylethyl)-1-(thiophen-3-ylmethyl)urea is sourced from PubChem (CID 126450055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).