2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2H-tetrazol-5-yl)propylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide

C29H33N9O3 — CID 71234266

IUPAC2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2H-tetrazol-5-yl)propylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide
SMILESCc1ccccc1N1CCN(c2ccc(C(=O)NCCCc3nn[nH]n3)cc2NC(=O)c2coc(C3CC3)n2)CC1
InChIInChI=1S/C29H33N9O3/c1-19-5-2-3-6-24(19)37-13-15-38(16-14-37)25-11-10-21(27(39)30-12-4-7-26-33-35-36-34-26)17-22(25)31-28(40)23-18-41-29(32-23)20-8-9-20/h2-3,5-6,10-11,17-18,20H,4,7-9,12-16H2,1H3,(H,30,39)(H,31,40)(H,33,34,35,36)
InChIKeyLJVURTRRJBJBFC-UHFFFAOYSA-N
MW555.64 g/mol
LogP3.32
Rot. Bonds10

About 2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2H-tetrazol-5-yl)propylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide

2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2H-tetrazol-5-yl)propylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 71234266) has the molecular formula C29H33N9O3 and a molecular weight of 555.64 g/mol. Its IUPAC name is 2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2H-tetrazol-5-yl)propylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2H-tetrazol-5-yl)propylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide
PubChem CID71234266
Molecular FormulaC29H33N9O3
Molecular Weight555.64 g/mol
Exact Mass555.27
IUPAC Name2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2H-tetrazol-5-yl)propylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide
SMILESCc1ccccc1N1CCN(c2ccc(C(=O)NCCCc3nn[nH]n3)cc2NC(=O)c2coc(C3CC3)n2)CC1
InChIInChI=1S/C29H33N9O3/c1-19-5-2-3-6-24(19)37-13-15-38(16-14-37)25-11-10-21(27(39)30-12-4-7-26-33-35-36-34-26)17-22(25)31-28(40)23-18-41-29(32-23)20-8-9-20/h2-3,5-6,10-11,17-18,20H,4,7-9,12-16H2,1H3,(H,30,39)(H,31,40)(H,33,34,35,36)
InChIKeyLJVURTRRJBJBFC-UHFFFAOYSA-N
XLogP3.32
TPSA145.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.64
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2H-tetrazol-5-yl)propylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2H-tetrazol-5-yl)propylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide (CID 71234266) is 2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2H-tetrazol-5-yl)propylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2H-tetrazol-5-yl)propylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2H-tetrazol-5-yl)propylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide is Cc1ccccc1N1CCN(c2ccc(C(=O)NCCCc3nn[nH]n3)cc2NC(=O)c2coc(C3CC3)n2)CC1.
What is the InChIKey of 2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2H-tetrazol-5-yl)propylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is LJVURTRRJBJBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N9O3/c1-19-5-2-3-6-24(19)37-13-15-38(16-14-37)25-11-10-21(27(39)30-12-4-7-26-33-35-36-34-26)17-22(25)31-28(40)23-18-41-29(32-23)20-8-9-20/h2-3,5-6,10-11,17-18,20H,4,7-9,12-16H2,1H3,(H,30,39)(H,31,40)(H,33,34,35,36).
What are the key properties of 2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2H-tetrazol-5-yl)propylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide?
2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2H-tetrazol-5-yl)propylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 555.64 g/mol, XLogP of 3.32, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2H-tetrazol-5-yl)propylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 71234266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).