1-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-hydroxyethyl)-3-(quinolin-4-ylmethyl)urea

C17H21N3O4S — CID 126449705

IUPAC1-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-hydroxyethyl)-3-(quinolin-4-ylmethyl)urea
SMILESO=C(NCc1ccnc2ccccc12)N(CCO)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H21N3O4S/c21-9-8-20(14-6-10-25(23,24)12-14)17(22)19-11-13-5-7-18-16-4-2-1-3-15(13)16/h1-5,7,14,21H,6,8-12H2,(H,19,22)/t14-/m1/s1
InChIKeyFQCWOLISEPIBHC-CQSZACIVSA-N
MW363.44 g/mol
LogP0.93
Rot. Bonds5

About 1-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-hydroxyethyl)-3-(quinolin-4-ylmethyl)urea

1-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-hydroxyethyl)-3-(quinolin-4-ylmethyl)urea (PubChem CID 126449705) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-hydroxyethyl)-3-(quinolin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-hydroxyethyl)-3-(quinolin-4-ylmethyl)urea
PubChem CID126449705
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name1-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-hydroxyethyl)-3-(quinolin-4-ylmethyl)urea
SMILESO=C(NCc1ccnc2ccccc12)N(CCO)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H21N3O4S/c21-9-8-20(14-6-10-25(23,24)12-14)17(22)19-11-13-5-7-18-16-4-2-1-3-15(13)16/h1-5,7,14,21H,6,8-12H2,(H,19,22)/t14-/m1/s1
InChIKeyFQCWOLISEPIBHC-CQSZACIVSA-N
XLogP0.93
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea
CID 108871318
3-[(3,5-dimethoxyphenyl)methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-(2-hydroxyethyl)urea
CID 126439055
1-(1,1-dioxothiolan-3-yl)-3-[6-[[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)carbamoyl]amino]hexyl]-1-(2-hydroxyethyl)urea
CID 18801531
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)pyridine-3-carboxamide
CID 60742706
1-(1,1-dioxothiolan-3-yl)-3-(3-fluorophenyl)-1-(2-hydroxyethyl)urea
CID 75391286
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-1-(2-hydroxyethyl)urea
CID 97246115
3-[(3-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea
CID 108898708
2-[cyclobutyl(quinolin-4-ylmethyl)amino]ethanol
CID 102679767
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)benzamide
CID 40851276
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(4-oxoquinazolin-3-yl)acetamide
CID 7628299
N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-(pyridin-2-ylmethyl)propanediamide
CID 108947458
1-[[(2R)-1,4-dioxan-2-yl]methyl]-1-methyl-3-(quinolin-4-ylmethyl)urea
CID 126425796

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-hydroxyethyl)-3-(quinolin-4-ylmethyl)urea?
The IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-hydroxyethyl)-3-(quinolin-4-ylmethyl)urea (CID 126449705) is 1-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-hydroxyethyl)-3-(quinolin-4-ylmethyl)urea.
What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-hydroxyethyl)-3-(quinolin-4-ylmethyl)urea?
The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-hydroxyethyl)-3-(quinolin-4-ylmethyl)urea is O=C(NCc1ccnc2ccccc12)N(CCO)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-hydroxyethyl)-3-(quinolin-4-ylmethyl)urea?
The InChIKey is FQCWOLISEPIBHC-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21N3O4S/c21-9-8-20(14-6-10-25(23,24)12-14)17(22)19-11-13-5-7-18-16-4-2-1-3-15(13)16/h1-5,7,14,21H,6,8-12H2,(H,19,22)/t14-/m1/s1.
What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-hydroxyethyl)-3-(quinolin-4-ylmethyl)urea?
1-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-hydroxyethyl)-3-(quinolin-4-ylmethyl)urea has a molecular weight of 363.44 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-hydroxyethyl)-3-(quinolin-4-ylmethyl)urea is sourced from PubChem (CID 126449705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).