1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one

C25H31N5O4S — CID 110201981

IUPAC1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(Cc2ccncc2)C(c2ccccc2)CC(=O)NCC1
InChIInChI=1S/C25H31N5O4S/c1-19-25(20(2)34-28-19)35(32,33)30-15-6-14-29(18-21-9-11-26-12-10-21)23(17-24(31)27-13-16-30)22-7-4-3-5-8-22/h3-5,7-12,23H,6,13-18H2,1-2H3,(H,27,31)
InChIKeyUGKAJNRKYZQBGK-UHFFFAOYSA-N
MW497.62 g/mol
LogP2.83
Rot. Bonds5

About 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one

1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one (PubChem CID 110201981) has the molecular formula C25H31N5O4S and a molecular weight of 497.62 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
PubChem CID110201981
Molecular FormulaC25H31N5O4S
Molecular Weight497.62 g/mol
Exact Mass497.21
IUPAC Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(Cc2ccncc2)C(c2ccccc2)CC(=O)NCC1
InChIInChI=1S/C25H31N5O4S/c1-19-25(20(2)34-28-19)35(32,33)30-15-6-14-29(18-21-9-11-26-12-10-21)23(17-24(31)27-13-16-30)22-7-4-3-5-8-22/h3-5,7-12,23H,6,13-18H2,1-2H3,(H,27,31)
InChIKeyUGKAJNRKYZQBGK-UHFFFAOYSA-N
XLogP2.83
TPSA108.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one (CID 110201981) is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one is Cc1noc(C)c1S(=O)(=O)N1CCCN(Cc2ccncc2)C(c2ccccc2)CC(=O)NCC1.
What is the InChIKey of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one?
The InChIKey is UGKAJNRKYZQBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4S/c1-19-25(20(2)34-28-19)35(32,33)30-15-6-14-29(18-21-9-11-26-12-10-21)23(17-24(31)27-13-16-30)22-7-4-3-5-8-22/h3-5,7-12,23H,6,13-18H2,1-2H3,(H,27,31).
What are the key properties of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one?
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one has a molecular weight of 497.62 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 110201981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).