N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-pyrimidin-2-ylbenzamide

C27H30N6O3 — CID 11496793

IUPACN-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-pyrimidin-2-ylbenzamide
SMILESCOc1ccc2onc(N3CCN(CCCCNC(=O)c4cccc(-c5ncccn5)c4)CC3)c2c1
InChIInChI=1S/C27H30N6O3/c1-35-22-8-9-24-23(19-22)26(31-36-24)33-16-14-32(15-17-33)13-3-2-10-30-27(34)21-7-4-6-20(18-21)25-28-11-5-12-29-25/h4-9,11-12,18-19H,2-3,10,13-17H2,1H3,(H,30,34)
InChIKeyBPMOXLBZGFFVMW-UHFFFAOYSA-N
MW486.58 g/mol
LogP3.63
Rot. Bonds9

About N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-pyrimidin-2-ylbenzamide

N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-pyrimidin-2-ylbenzamide (PubChem CID 11496793) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-pyrimidin-2-ylbenzamide.

Molecular Properties

Compound NameN-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-pyrimidin-2-ylbenzamide
PubChem CID11496793
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC NameN-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-pyrimidin-2-ylbenzamide
SMILESCOc1ccc2onc(N3CCN(CCCCNC(=O)c4cccc(-c5ncccn5)c4)CC3)c2c1
InChIInChI=1S/C27H30N6O3/c1-35-22-8-9-24-23(19-22)26(31-36-24)33-16-14-32(15-17-33)13-3-2-10-30-27(34)21-7-4-6-20(18-21)25-28-11-5-12-29-25/h4-9,11-12,18-19H,2-3,10,13-17H2,1H3,(H,30,34)
InChIKeyBPMOXLBZGFFVMW-UHFFFAOYSA-N
XLogP3.63
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 16023573
CID 16023573
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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-pyrimidin-2-ylbenzamide?
The IUPAC name of N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-pyrimidin-2-ylbenzamide (CID 11496793) is N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-pyrimidin-2-ylbenzamide.
What is the SMILES notation for N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-pyrimidin-2-ylbenzamide?
The canonical SMILES for N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-pyrimidin-2-ylbenzamide is COc1ccc2onc(N3CCN(CCCCNC(=O)c4cccc(-c5ncccn5)c4)CC3)c2c1.
What is the InChIKey of N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-pyrimidin-2-ylbenzamide?
The InChIKey is BPMOXLBZGFFVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-35-22-8-9-24-23(19-22)26(31-36-24)33-16-14-32(15-17-33)13-3-2-10-30-27(34)21-7-4-6-20(18-21)25-28-11-5-12-29-25/h4-9,11-12,18-19H,2-3,10,13-17H2,1H3,(H,30,34).
What are the key properties of N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-pyrimidin-2-ylbenzamide?
N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-pyrimidin-2-ylbenzamide has a molecular weight of 486.58 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-pyrimidin-2-ylbenzamide is sourced from PubChem (CID 11496793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).