1-(4-methyl-1,3-oxazole-5-carbonyl)-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one

C25H29N5O3 — CID 110201920

IUPAC1-(4-methyl-1,3-oxazole-5-carbonyl)-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
SMILESCc1ncoc1C(=O)N1CCCN(Cc2ccncc2)C(c2ccccc2)CC(=O)NCC1
InChIInChI=1S/C25H29N5O3/c1-19-24(33-18-28-19)25(32)29-13-5-14-30(17-20-8-10-26-11-9-20)22(16-23(31)27-12-15-29)21-6-3-2-4-7-21/h2-4,6-11,18,22H,5,12-17H2,1H3,(H,27,31)
InChIKeyOYWMUAAGBPZWBZ-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.97
Rot. Bonds4

About 1-(4-methyl-1,3-oxazole-5-carbonyl)-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one

1-(4-methyl-1,3-oxazole-5-carbonyl)-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one (PubChem CID 110201920) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 1-(4-methyl-1,3-oxazole-5-carbonyl)-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name1-(4-methyl-1,3-oxazole-5-carbonyl)-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
PubChem CID110201920
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name1-(4-methyl-1,3-oxazole-5-carbonyl)-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
SMILESCc1ncoc1C(=O)N1CCCN(Cc2ccncc2)C(c2ccccc2)CC(=O)NCC1
InChIInChI=1S/C25H29N5O3/c1-19-24(33-18-28-19)25(32)29-13-5-14-30(17-20-8-10-26-11-9-20)22(16-23(31)27-12-15-29)21-6-3-2-4-7-21/h2-4,6-11,18,22H,5,12-17H2,1H3,(H,27,31)
InChIKeyOYWMUAAGBPZWBZ-UHFFFAOYSA-N
XLogP2.97
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-{[4-(3-acetamidophenyl)phenyl]methyl}-N-[2-(pyridin-4-yl)ethyl]-1,3-oxazole-4-carboxamide
CID 24901447
5-{[4-(3-acetamidophenyl)phenyl]methyl}-N-[2-(pyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide
CID 24901445
N-[2-(tert-butylamino)-2-oxo-1-(3-pyridinyl)ethyl]-N-(4-tert-butylphenyl)-5-oxazolecarboxamide
CID 45489447
ALP-POS-305f6ec3-49
CID 156906786
N-([1,1'-biphenyl]-2-yl)-4-methyloxazole-5-carboxamide
CID 3236618
N-(3,3-diphenylpropyl)-4-methyloxazole-5-carboxamide
CID 6622658
1-tert-butyl-2-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline
CID 16188924
N-(2-fluorobenzyl)-3-{1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]piperidin-3-yl}propanamide
CID 16191096
N-(3'-methyl-3-biphenylyl)-1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-3-piperidinecarboxamide
CID 24817772
N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)-1,3-oxazole-5-carboxamide
CID 167098745
(S,Z)-3-[(5-tert-Butyloxazol-4-yl)methylene]-6-benzylpiperazine-2,5-dione
CID 11950454
1-N-(1,3-oxazol-5-ylmethyl)-3-N-[(1R)-1-phenylpropyl]-5,6,7,8-tetrahydroindolizine-1,3-dicarboxamide
CID 89726712

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,3-oxazole-5-carbonyl)-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 1-(4-methyl-1,3-oxazole-5-carbonyl)-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one (CID 110201920) is 1-(4-methyl-1,3-oxazole-5-carbonyl)-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 1-(4-methyl-1,3-oxazole-5-carbonyl)-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 1-(4-methyl-1,3-oxazole-5-carbonyl)-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one is Cc1ncoc1C(=O)N1CCCN(Cc2ccncc2)C(c2ccccc2)CC(=O)NCC1.
What is the InChIKey of 1-(4-methyl-1,3-oxazole-5-carbonyl)-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one?
The InChIKey is OYWMUAAGBPZWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-19-24(33-18-28-19)25(32)29-13-5-14-30(17-20-8-10-26-11-9-20)22(16-23(31)27-12-15-29)21-6-3-2-4-7-21/h2-4,6-11,18,22H,5,12-17H2,1H3,(H,27,31).
What are the key properties of 1-(4-methyl-1,3-oxazole-5-carbonyl)-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one?
1-(4-methyl-1,3-oxazole-5-carbonyl)-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one has a molecular weight of 447.54 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,3-oxazole-5-carbonyl)-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 110201920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).