1-[[4-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-10-yl]oxymethyl]-N,N-dimethylcyclopropane-1-carboxamide

C31H33N5O4S — CID 158048121

IUPAC1-[[4-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-10-yl]oxymethyl]-N,N-dimethylcyclopropane-1-carboxamide
SMILESCN(C)C(=O)C1(COc2ccc3c(n2)sc2nc(-c4ccc(CC(=O)Cc5cc(C(C)(C)C)on5)cc4)cn23)CC1
InChIInChI=1S/C31H33N5O4S/c1-30(2,3)25-16-21(34-40-25)15-22(37)14-19-6-8-20(9-7-19)23-17-36-24-10-11-26(33-27(24)41-29(36)32-23)39-18-31(12-13-31)28(38)35(4)5/h6-11,16-17H,12-15,18H2,1-5H3
InChIKeyLSRXQMKIKBMMGF-UHFFFAOYSA-N
MW571.70 g/mol
LogP5.50
Rot. Bonds9

About 1-[[4-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-10-yl]oxymethyl]-N,N-dimethylcyclopropane-1-carboxamide

1-[[4-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-10-yl]oxymethyl]-N,N-dimethylcyclopropane-1-carboxamide (PubChem CID 158048121) has the molecular formula C31H33N5O4S and a molecular weight of 571.70 g/mol. Its IUPAC name is 1-[[4-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-10-yl]oxymethyl]-N,N-dimethylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[[4-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-10-yl]oxymethyl]-N,N-dimethylcyclopropane-1-carboxamide
PubChem CID158048121
Molecular FormulaC31H33N5O4S
Molecular Weight571.70 g/mol
Exact Mass571.23
IUPAC Name1-[[4-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-10-yl]oxymethyl]-N,N-dimethylcyclopropane-1-carboxamide
SMILESCN(C)C(=O)C1(COc2ccc3c(n2)sc2nc(-c4ccc(CC(=O)Cc5cc(C(C)(C)C)on5)cc4)cn23)CC1
InChIInChI=1S/C31H33N5O4S/c1-30(2,3)25-16-21(34-40-25)15-22(37)14-19-6-8-20(9-7-19)23-17-36-24-10-11-26(33-27(24)41-29(36)32-23)39-18-31(12-13-31)28(38)35(4)5/h6-11,16-17H,12-15,18H2,1-5H3
InChIKeyLSRXQMKIKBMMGF-UHFFFAOYSA-N
XLogP5.50
TPSA102.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.70
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[[4-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-10-yl]oxymethyl]-N,N-dimethylcyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-10-yl]oxymethyl]-N,N-dimethylcyclopropane-1-carboxamide?
The IUPAC name of 1-[[4-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-10-yl]oxymethyl]-N,N-dimethylcyclopropane-1-carboxamide (CID 158048121) is 1-[[4-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-10-yl]oxymethyl]-N,N-dimethylcyclopropane-1-carboxamide.
What is the SMILES notation for 1-[[4-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-10-yl]oxymethyl]-N,N-dimethylcyclopropane-1-carboxamide?
The canonical SMILES for 1-[[4-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-10-yl]oxymethyl]-N,N-dimethylcyclopropane-1-carboxamide is CN(C)C(=O)C1(COc2ccc3c(n2)sc2nc(-c4ccc(CC(=O)Cc5cc(C(C)(C)C)on5)cc4)cn23)CC1.
What is the InChIKey of 1-[[4-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-10-yl]oxymethyl]-N,N-dimethylcyclopropane-1-carboxamide?
The InChIKey is LSRXQMKIKBMMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O4S/c1-30(2,3)25-16-21(34-40-25)15-22(37)14-19-6-8-20(9-7-19)23-17-36-24-10-11-26(33-27(24)41-29(36)32-23)39-18-31(12-13-31)28(38)35(4)5/h6-11,16-17H,12-15,18H2,1-5H3.
What are the key properties of 1-[[4-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-10-yl]oxymethyl]-N,N-dimethylcyclopropane-1-carboxamide?
1-[[4-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-10-yl]oxymethyl]-N,N-dimethylcyclopropane-1-carboxamide has a molecular weight of 571.70 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-[3-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxopropyl]phenyl]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-10-yl]oxymethyl]-N,N-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 158048121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).