(1S,11S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one

C23H33N5O4S — CID 110202064

IUPAC(1S,11S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
SMILESCc1noc(C)c1S(=O)(=O)N1CC[C@@H]2C(=O)NCCCCCCN(Cc3ccncc3)[C@@H]2C1
InChIInChI=1S/C23H33N5O4S/c1-17-22(18(2)32-26-17)33(30,31)28-14-9-20-21(16-28)27(15-19-7-11-24-12-8-19)13-6-4-3-5-10-25-23(20)29/h7-8,11-12,20-21H,3-6,9-10,13-16H2,1-2H3,(H,25,29)/t20-,21+/m0/s1
InChIKeySWMUONHNCDZUTA-LEWJYISDSA-N
MW475.62 g/mol
LogP2.26
Rot. Bonds4

About (1S,11S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one

(1S,11S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one (PubChem CID 110202064) has the molecular formula C23H33N5O4S and a molecular weight of 475.62 g/mol. Its IUPAC name is (1S,11S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one.

Molecular Properties

Compound Name(1S,11S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
PubChem CID110202064
Molecular FormulaC23H33N5O4S
Molecular Weight475.62 g/mol
Exact Mass475.23
IUPAC Name(1S,11S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
SMILESCc1noc(C)c1S(=O)(=O)N1CC[C@@H]2C(=O)NCCCCCCN(Cc3ccncc3)[C@@H]2C1
InChIInChI=1S/C23H33N5O4S/c1-17-22(18(2)32-26-17)33(30,31)28-14-9-20-21(16-28)27(15-19-7-11-24-12-8-19)13-6-4-3-5-10-25-23(20)29/h7-8,11-12,20-21H,3-6,9-10,13-16H2,1-2H3,(H,25,29)/t20-,21+/m0/s1
InChIKeySWMUONHNCDZUTA-LEWJYISDSA-N
XLogP2.26
TPSA108.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,11S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,11S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
The IUPAC name of (1S,11S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one (CID 110202064) is (1S,11S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one.
What is the SMILES notation for (1S,11S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
The canonical SMILES for (1S,11S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one is Cc1noc(C)c1S(=O)(=O)N1CC[C@@H]2C(=O)NCCCCCCN(Cc3ccncc3)[C@@H]2C1.
What is the InChIKey of (1S,11S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
The InChIKey is SWMUONHNCDZUTA-LEWJYISDSA-N. The full InChI is InChI=1S/C23H33N5O4S/c1-17-22(18(2)32-26-17)33(30,31)28-14-9-20-21(16-28)27(15-19-7-11-24-12-8-19)13-6-4-3-5-10-25-23(20)29/h7-8,11-12,20-21H,3-6,9-10,13-16H2,1-2H3,(H,25,29)/t20-,21+/m0/s1.
What are the key properties of (1S,11S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
(1S,11S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one has a molecular weight of 475.62 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one is sourced from PubChem (CID 110202064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).