1-[[(5R)-3-(2,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]urea

C16H18Cl2N4O4 — CID 97010768

IUPAC1-[[(5R)-3-(2,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]urea
SMILESO=C(NC[C@H]1CCCO1)NNC(=O)[C@H]1CC(c2ccc(Cl)cc2Cl)=NO1
InChIInChI=1S/C16H18Cl2N4O4/c17-9-3-4-11(12(18)6-9)13-7-14(26-22-13)15(23)20-21-16(24)19-8-10-2-1-5-25-10/h3-4,6,10,14H,1-2,5,7-8H2,(H,20,23)(H2,19,21,24)/t10-,14-/m1/s1
InChIKeyJTRJSKIXWJWRED-QMTHXVAHSA-N
MW401.25 g/mol
LogP2.00
Rot. Bonds4

About 1-[[(5R)-3-(2,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]urea

1-[[(5R)-3-(2,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]urea (PubChem CID 97010768) has the molecular formula C16H18Cl2N4O4 and a molecular weight of 401.25 g/mol. Its IUPAC name is 1-[[(5R)-3-(2,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[[(5R)-3-(2,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]urea
PubChem CID97010768
Molecular FormulaC16H18Cl2N4O4
Molecular Weight401.25 g/mol
Exact Mass400.07
IUPAC Name1-[[(5R)-3-(2,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]urea
SMILESO=C(NC[C@H]1CCCO1)NNC(=O)[C@H]1CC(c2ccc(Cl)cc2Cl)=NO1
InChIInChI=1S/C16H18Cl2N4O4/c17-9-3-4-11(12(18)6-9)13-7-14(26-22-13)15(23)20-21-16(24)19-8-10-2-1-5-25-10/h3-4,6,10,14H,1-2,5,7-8H2,(H,20,23)(H2,19,21,24)/t10-,14-/m1/s1
InChIKeyJTRJSKIXWJWRED-QMTHXVAHSA-N
XLogP2.00
TPSA101.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R)-3-(3-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1093659
(5R)-3-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503556
(5S)-3-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503557
3-(2,4-dichlorophenyl)-N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 56799051
1-(4-chloro-2-fluorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 28946591
1-(5-chloro-2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 51427378
3-(2-chloro-5-methoxyphenyl)-N-methyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42817014
N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 55667851
N'-(2,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)propanediamide
CID 108943767
5-chloro-2-iodo-N-(oxolan-2-ylmethyl)benzamide
CID 47187984
2-[2-(2,4-dichlorophenyl)ethylamino]-N-(oxolan-2-ylmethyl)acetamide
CID 108994371
(3S)-1-(2,4-dichlorophenyl)-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-3-carboxamide
CID 93330668

Frequently Asked Questions

What is the IUPAC name of 1-[[(5R)-3-(2,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]urea?
The IUPAC name of 1-[[(5R)-3-(2,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]urea (CID 97010768) is 1-[[(5R)-3-(2,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-[[(5R)-3-(2,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-[[(5R)-3-(2,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]urea is O=C(NC[C@H]1CCCO1)NNC(=O)[C@H]1CC(c2ccc(Cl)cc2Cl)=NO1.
What is the InChIKey of 1-[[(5R)-3-(2,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]urea?
The InChIKey is JTRJSKIXWJWRED-QMTHXVAHSA-N. The full InChI is InChI=1S/C16H18Cl2N4O4/c17-9-3-4-11(12(18)6-9)13-7-14(26-22-13)15(23)20-21-16(24)19-8-10-2-1-5-25-10/h3-4,6,10,14H,1-2,5,7-8H2,(H,20,23)(H2,19,21,24)/t10-,14-/m1/s1.
What are the key properties of 1-[[(5R)-3-(2,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]urea?
1-[[(5R)-3-(2,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]urea has a molecular weight of 401.25 g/mol, XLogP of 2.00, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5R)-3-(2,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 97010768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).