N-(12,12-dimethyl-3-oxo-5-propyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-2-phenylacetamide

C22H25N3O3S — CID 2040988

IUPACN-(12,12-dimethyl-3-oxo-5-propyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-2-phenylacetamide
SMILESCCCc1nc2sc3c(c2c(=O)n1NC(=O)Cc1ccccc1)CC(C)(C)OC3
InChIInChI=1S/C22H25N3O3S/c1-4-8-17-23-20-19(15-12-22(2,3)28-13-16(15)29-20)21(27)25(17)24-18(26)11-14-9-6-5-7-10-14/h5-7,9-10H,4,8,11-13H2,1-3H3,(H,24,26)
InChIKeyZTLXDDPBAMLMRI-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.57
Rot. Bonds5

About N-(12,12-dimethyl-3-oxo-5-propyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-2-phenylacetamide

N-(12,12-dimethyl-3-oxo-5-propyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-2-phenylacetamide (PubChem CID 2040988) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-(12,12-dimethyl-3-oxo-5-propyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-2-phenylacetamide.

Molecular Properties

Compound NameN-(12,12-dimethyl-3-oxo-5-propyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-2-phenylacetamide
PubChem CID2040988
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN-(12,12-dimethyl-3-oxo-5-propyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-2-phenylacetamide
SMILESCCCc1nc2sc3c(c2c(=O)n1NC(=O)Cc1ccccc1)CC(C)(C)OC3
InChIInChI=1S/C22H25N3O3S/c1-4-8-17-23-20-19(15-12-22(2,3)28-13-16(15)29-20)21(27)25(17)24-18(26)11-14-9-6-5-7-10-14/h5-7,9-10H,4,8,11-13H2,1-3H3,(H,24,26)
InChIKeyZTLXDDPBAMLMRI-UHFFFAOYSA-N
XLogP3.57
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(12,12-dimethyl-3-oxo-5-propyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-2-phenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(12,12-dimethyl-3-oxo-5-propyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-2-phenylacetamide?
The IUPAC name of N-(12,12-dimethyl-3-oxo-5-propyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-2-phenylacetamide (CID 2040988) is N-(12,12-dimethyl-3-oxo-5-propyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-2-phenylacetamide.
What is the SMILES notation for N-(12,12-dimethyl-3-oxo-5-propyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-2-phenylacetamide?
The canonical SMILES for N-(12,12-dimethyl-3-oxo-5-propyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-2-phenylacetamide is CCCc1nc2sc3c(c2c(=O)n1NC(=O)Cc1ccccc1)CC(C)(C)OC3.
What is the InChIKey of N-(12,12-dimethyl-3-oxo-5-propyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-2-phenylacetamide?
The InChIKey is ZTLXDDPBAMLMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-4-8-17-23-20-19(15-12-22(2,3)28-13-16(15)29-20)21(27)25(17)24-18(26)11-14-9-6-5-7-10-14/h5-7,9-10H,4,8,11-13H2,1-3H3,(H,24,26).
What are the key properties of N-(12,12-dimethyl-3-oxo-5-propyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-2-phenylacetamide?
N-(12,12-dimethyl-3-oxo-5-propyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-2-phenylacetamide has a molecular weight of 411.53 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(12,12-dimethyl-3-oxo-5-propyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-2-phenylacetamide is sourced from PubChem (CID 2040988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).