1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfanyl)phenyl]-3-(1,3-oxazol-5-ylmethyl)urea

C20H20N4O2S — CID 135231359

IUPAC1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfanyl)phenyl]-3-(1,3-oxazol-5-ylmethyl)urea
SMILESO=C(NCc1cnco1)Nc1ccc(SN2CCc3ccccc3C2)cc1
InChIInChI=1S/C20H20N4O2S/c25-20(22-12-18-11-21-14-26-18)23-17-5-7-19(8-6-17)27-24-10-9-15-3-1-2-4-16(15)13-24/h1-8,11,14H,9-10,12-13H2,(H2,22,23,25)
InChIKeyWXPNGGHWCDMCEV-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.06
Rot. Bonds5

About 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfanyl)phenyl]-3-(1,3-oxazol-5-ylmethyl)urea

1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfanyl)phenyl]-3-(1,3-oxazol-5-ylmethyl)urea (PubChem CID 135231359) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfanyl)phenyl]-3-(1,3-oxazol-5-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfanyl)phenyl]-3-(1,3-oxazol-5-ylmethyl)urea
PubChem CID135231359
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfanyl)phenyl]-3-(1,3-oxazol-5-ylmethyl)urea
SMILESO=C(NCc1cnco1)Nc1ccc(SN2CCc3ccccc3C2)cc1
InChIInChI=1S/C20H20N4O2S/c25-20(22-12-18-11-21-14-26-18)23-17-5-7-19(8-6-17)27-24-10-9-15-3-1-2-4-16(15)13-24/h1-8,11,14H,9-10,12-13H2,(H2,22,23,25)
InChIKeyWXPNGGHWCDMCEV-UHFFFAOYSA-N
XLogP4.06
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfanyl]phenyl]-3-(pyridin-4-ylmethyl)urea;molecular hydrogen;dihydrate
CID 142401990
1-[4-(3,4-difluorophenyl)sulfanylphenyl]-3-(1,3-oxazol-5-ylmethyl)urea
CID 135231588
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(1,3-oxazol-5-ylmethyl)urea
CID 135231204
1-(pyridin-4-ylmethyl)-3-(4-pyrrolidin-1-ylsulfanylphenyl)urea
CID 135231531
1-(1,3-oxazol-5-ylmethyl)-3-[4-[[1-(oxetan-3-yl)piperidin-4-yl]methyl]phenyl]urea
CID 171824773
1-[4-[(5-methyl-2-pyridinyl)sulfonyl]phenyl]-3-(1,3-oxazol-5-ylmethyl)urea
CID 142402048
3,4-dihydro-1H-isoquinolin-2-yl(1,3-oxazol-5-yl)methanone
CID 96587626
1-(1,3-oxazol-5-ylmethyl)-3-[4-[2-[4-[4-[3-[4-(1,3-oxazol-5-ylmethylcarbamoylamino)phenyl]sulfonylphenyl]phenyl]phenyl]phenyl]sulfonylphenyl]urea
CID 135231477
N-(furan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 16645751
N-benzyl-7-(benzylcarbamoylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
CID 24803963
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-phenylurea
CID 110403233
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-prop-2-enylpyridine-3-carboxamide
CID 109101756

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfanyl)phenyl]-3-(1,3-oxazol-5-ylmethyl)urea?
The IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfanyl)phenyl]-3-(1,3-oxazol-5-ylmethyl)urea (CID 135231359) is 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfanyl)phenyl]-3-(1,3-oxazol-5-ylmethyl)urea.
What is the SMILES notation for 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfanyl)phenyl]-3-(1,3-oxazol-5-ylmethyl)urea?
The canonical SMILES for 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfanyl)phenyl]-3-(1,3-oxazol-5-ylmethyl)urea is O=C(NCc1cnco1)Nc1ccc(SN2CCc3ccccc3C2)cc1.
What is the InChIKey of 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfanyl)phenyl]-3-(1,3-oxazol-5-ylmethyl)urea?
The InChIKey is WXPNGGHWCDMCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c25-20(22-12-18-11-21-14-26-18)23-17-5-7-19(8-6-17)27-24-10-9-15-3-1-2-4-16(15)13-24/h1-8,11,14H,9-10,12-13H2,(H2,22,23,25).
What are the key properties of 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfanyl)phenyl]-3-(1,3-oxazol-5-ylmethyl)urea?
1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfanyl)phenyl]-3-(1,3-oxazol-5-ylmethyl)urea has a molecular weight of 380.47 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfanyl)phenyl]-3-(1,3-oxazol-5-ylmethyl)urea is sourced from PubChem (CID 135231359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).