1-(4-bromo-2-fluorophenyl)-3-[[(5R)-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]thiourea

C16H13BrFN5O2S — CID 40852945

IUPAC1-(4-bromo-2-fluorophenyl)-3-[[(5R)-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]thiourea
SMILESO=C(NNC(=S)Nc1ccc(Br)cc1F)[C@H]1CC(c2cccnc2)=NO1
InChIInChI=1S/C16H13BrFN5O2S/c17-10-3-4-12(11(18)6-10)20-16(26)22-21-15(24)14-7-13(23-25-14)9-2-1-5-19-8-9/h1-6,8,14H,7H2,(H,21,24)(H2,20,22,26)/t14-/m1/s1
InChIKeyHNSIPJTXMNWZQP-CQSZACIVSA-N
MW438.28 g/mol
LogP2.49
Rot. Bonds3

About 1-(4-bromo-2-fluorophenyl)-3-[[(5R)-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]thiourea

1-(4-bromo-2-fluorophenyl)-3-[[(5R)-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]thiourea (PubChem CID 40852945) has the molecular formula C16H13BrFN5O2S and a molecular weight of 438.28 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-[[(5R)-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-[[(5R)-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]thiourea
PubChem CID40852945
Molecular FormulaC16H13BrFN5O2S
Molecular Weight438.28 g/mol
Exact Mass437.00
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-[[(5R)-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]thiourea
SMILESO=C(NNC(=S)Nc1ccc(Br)cc1F)[C@H]1CC(c2cccnc2)=NO1
InChIInChI=1S/C16H13BrFN5O2S/c17-10-3-4-12(11(18)6-10)20-16(26)22-21-15(24)14-7-13(23-25-14)9-2-1-5-19-8-9/h1-6,8,14H,7H2,(H,21,24)(H2,20,22,26)/t14-/m1/s1
InChIKeyHNSIPJTXMNWZQP-CQSZACIVSA-N
XLogP2.49
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.28
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-3-[[(5R)-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]urea
CID 1481517
methane;N-methyl-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 158928882
(5R)-N'-(benzenesulfonyl)-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbohydrazide
CID 1485121
N-[4-[hydroxy(diphenyl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 18510682
3-(3-bromophenyl)-N-(2-fluoro-5-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495548
3-(3-bromophenyl)-N-(2,6-dibromo-4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493900
(5S)-N-[4-[chloro(phenyl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 69194040
(5R)-3-(3,4-dichlorophenyl)-N-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 7085447
N-(4-bromo-2-fluorophenyl)-2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)propanamide
CID 121100920
2-phenyl-2-[4-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]phenyl]acetyl chloride
CID 86590906
(5R)-3-phenyl-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 129360275
(5S)-N-[4-[(2-chlorophenyl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 69194046

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[[(5R)-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]thiourea?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[[(5R)-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]thiourea (CID 40852945) is 1-(4-bromo-2-fluorophenyl)-3-[[(5R)-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]thiourea.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-[[(5R)-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]thiourea?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-[[(5R)-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]thiourea is O=C(NNC(=S)Nc1ccc(Br)cc1F)[C@H]1CC(c2cccnc2)=NO1.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-[[(5R)-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]thiourea?
The InChIKey is HNSIPJTXMNWZQP-CQSZACIVSA-N. The full InChI is InChI=1S/C16H13BrFN5O2S/c17-10-3-4-12(11(18)6-10)20-16(26)22-21-15(24)14-7-13(23-25-14)9-2-1-5-19-8-9/h1-6,8,14H,7H2,(H,21,24)(H2,20,22,26)/t14-/m1/s1.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-[[(5R)-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]thiourea?
1-(4-bromo-2-fluorophenyl)-3-[[(5R)-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]thiourea has a molecular weight of 438.28 g/mol, XLogP of 2.49, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-3-[[(5R)-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]thiourea is sourced from PubChem (CID 40852945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).