1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-3-(4-chlorophenyl)urea

C30H29ClN6O4 — CID 4220909

IUPAC1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-3-(4-chlorophenyl)urea
SMILESCc1onc(C(=O)NNC(=O)Nc2ccc(Cl)cc2)c1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H29ClN6O4/c1-20-25(26(35-41-20)28(38)33-34-30(40)32-24-14-12-23(31)13-15-24)29(39)37-18-16-36(17-19-37)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,27H,16-19H2,1H3,(H,33,38)(H2,32,34,40)
InChIKeyPJHVUNCCDAHLFN-UHFFFAOYSA-N
MW573.05 g/mol
LogP4.65
Rot. Bonds6

About 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-3-(4-chlorophenyl)urea

1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-3-(4-chlorophenyl)urea (PubChem CID 4220909) has the molecular formula C30H29ClN6O4 and a molecular weight of 573.05 g/mol. Its IUPAC name is 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-3-(4-chlorophenyl)urea
PubChem CID4220909
Molecular FormulaC30H29ClN6O4
Molecular Weight573.05 g/mol
Exact Mass572.19
IUPAC Name1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-3-(4-chlorophenyl)urea
SMILESCc1onc(C(=O)NNC(=O)Nc2ccc(Cl)cc2)c1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H29ClN6O4/c1-20-25(26(35-41-20)28(38)33-34-30(40)32-24-14-12-23(31)13-15-24)29(39)37-18-16-36(17-19-37)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,27H,16-19H2,1H3,(H,33,38)(H2,32,34,40)
InChIKeyPJHVUNCCDAHLFN-UHFFFAOYSA-N
XLogP4.65
TPSA119.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.05
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 3299498
CID 3299498
CID 3464767
CID 3464767
CID 145865948
CID 145865948
CID 20850718
CID 20850718

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-3-(4-chlorophenyl)urea (CID 4220909) is 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-3-(4-chlorophenyl)urea is Cc1onc(C(=O)NNC(=O)Nc2ccc(Cl)cc2)c1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-3-(4-chlorophenyl)urea?
The InChIKey is PJHVUNCCDAHLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN6O4/c1-20-25(26(35-41-20)28(38)33-34-30(40)32-24-14-12-23(31)13-15-24)29(39)37-18-16-36(17-19-37)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,27H,16-19H2,1H3,(H,33,38)(H2,32,34,40).
What are the key properties of 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-3-(4-chlorophenyl)urea?
1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-3-(4-chlorophenyl)urea has a molecular weight of 573.05 g/mol, XLogP of 4.65, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 4220909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).