3-N-[4-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide

C25H33ClN4O3 — CID 70361037

IUPAC3-N-[4-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide
SMILESNC(=O)C1C2CCC(C2)C1C(=O)NCCCCN1CCC(c2noc3cc(Cl)ccc23)CC1
InChIInChI=1S/C25H33ClN4O3/c26-18-5-6-19-20(14-18)33-29-23(19)15-7-11-30(12-8-15)10-2-1-9-28-25(32)22-17-4-3-16(13-17)21(22)24(27)31/h5-6,14-17,21-22H,1-4,7-13H2,(H2,27,31)(H,28,32)
InChIKeyCTCDMACQZYGYKE-UHFFFAOYSA-N
MW473.02 g/mol
LogP3.70
Rot. Bonds8

About 3-N-[4-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide

3-N-[4-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide (PubChem CID 70361037) has the molecular formula C25H33ClN4O3 and a molecular weight of 473.02 g/mol. Its IUPAC name is 3-N-[4-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[4-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide
PubChem CID70361037
Molecular FormulaC25H33ClN4O3
Molecular Weight473.02 g/mol
Exact Mass472.22
IUPAC Name3-N-[4-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide
SMILESNC(=O)C1C2CCC(C2)C1C(=O)NCCCCN1CCC(c2noc3cc(Cl)ccc23)CC1
InChIInChI=1S/C25H33ClN4O3/c26-18-5-6-19-20(14-18)33-29-23(19)15-7-11-30(12-8-15)10-2-1-9-28-25(32)22-17-4-3-16(13-17)21(22)24(27)31/h5-6,14-17,21-22H,1-4,7-13H2,(H2,27,31)(H,28,32)
InChIKeyCTCDMACQZYGYKE-UHFFFAOYSA-N
XLogP3.70
TPSA101.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.02
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-3,3,3-trifluoro-2-hydroxypropanamide
CID 66741666
2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-(1,3-dioxan-2-yl)acetamide
CID 66741306
2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-[(1S,3S)-3-methoxycyclopentyl]acetamide
CID 66741581
3-[3-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one
CID 13078402
2-[4-[2-[4-(6-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]acetamide
CID 66741173
3-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide;hydrochloride
CID 70499635
4-(6-fluoro-1,2-benzoxazol-3-yl)-N-[6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide
CID 59651081
N-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetamide
CID 25207032
4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione
CID 14576394
6-chloro-3-(1-propan-2-ylpiperidin-4-yl)-1,2-benzoxazole
CID 58720317
6-fluoro-3-(1-heptylpiperidin-4-yl)-1,2-benzoxazole
CID 174359166
bis(but-2-enedioic acid);6-fluoro-3-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]-1,2-benzoxazole
CID 67070997

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide?
The IUPAC name of 3-N-[4-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide (CID 70361037) is 3-N-[4-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide.
What is the SMILES notation for 3-N-[4-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide?
The canonical SMILES for 3-N-[4-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide is NC(=O)C1C2CCC(C2)C1C(=O)NCCCCN1CCC(c2noc3cc(Cl)ccc23)CC1.
What is the InChIKey of 3-N-[4-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide?
The InChIKey is CTCDMACQZYGYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O3/c26-18-5-6-19-20(14-18)33-29-23(19)15-7-11-30(12-8-15)10-2-1-9-28-25(32)22-17-4-3-16(13-17)21(22)24(27)31/h5-6,14-17,21-22H,1-4,7-13H2,(H2,27,31)(H,28,32).
What are the key properties of 3-N-[4-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide?
3-N-[4-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide has a molecular weight of 473.02 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide is sourced from PubChem (CID 70361037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).