3-[(17E)-17-methoxyimino-18-methyl-6-oxa-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide

C27H32N4O3S — CID 130316006

IUPAC3-[(17E)-17-methoxyimino-18-methyl-6-oxa-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
SMILESCO/N=C1\CC(CCC(=O)Nc2ncc(C)s2)C2C3CCc4c(ccc5ocnc45)C3CCC12C
InChIInChI=1S/C27H32N4O3S/c1-15-13-28-26(35-15)30-23(32)9-4-16-12-22(31-33-3)27(2)11-10-18-17-7-8-21-25(29-14-34-21)20(17)6-5-19(18)24(16)27/h7-8,13-14,16,18-19,24H,4-6,9-12H2,1-3H3,(H,28,30,32)/b31-22+
InChIKeyQCVXCEOZHWZQFW-DFKUXCBWSA-N
MW492.65 g/mol
LogP6.10
Rot. Bonds5

About 3-[(17E)-17-methoxyimino-18-methyl-6-oxa-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide

3-[(17E)-17-methoxyimino-18-methyl-6-oxa-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide (PubChem CID 130316006) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is 3-[(17E)-17-methoxyimino-18-methyl-6-oxa-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[(17E)-17-methoxyimino-18-methyl-6-oxa-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
PubChem CID130316006
Molecular FormulaC27H32N4O3S
Molecular Weight492.65 g/mol
Exact Mass492.22
IUPAC Name3-[(17E)-17-methoxyimino-18-methyl-6-oxa-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
SMILESCO/N=C1\CC(CCC(=O)Nc2ncc(C)s2)C2C3CCc4c(ccc5ocnc45)C3CCC12C
InChIInChI=1S/C27H32N4O3S/c1-15-13-28-26(35-15)30-23(32)9-4-16-12-22(31-33-3)27(2)11-10-18-17-7-8-21-25(29-14-34-21)20(17)6-5-19(18)24(16)27/h7-8,13-14,16,18-19,24H,4-6,9-12H2,1-3H3,(H,28,30,32)/b31-22+
InChIKeyQCVXCEOZHWZQFW-DFKUXCBWSA-N
XLogP6.10
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.65
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(17E)-17-methoxyimino-18-methyl-6-oxa-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-[(17E)-17-methoxyimino-18-methyl-6-oxa-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide (CID 130316006) is 3-[(17E)-17-methoxyimino-18-methyl-6-oxa-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 3-[(17E)-17-methoxyimino-18-methyl-6-oxa-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-[(17E)-17-methoxyimino-18-methyl-6-oxa-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide is CO/N=C1\CC(CCC(=O)Nc2ncc(C)s2)C2C3CCc4c(ccc5ocnc45)C3CCC12C.
What is the InChIKey of 3-[(17E)-17-methoxyimino-18-methyl-6-oxa-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
The InChIKey is QCVXCEOZHWZQFW-DFKUXCBWSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-15-13-28-26(35-15)30-23(32)9-4-16-12-22(31-33-3)27(2)11-10-18-17-7-8-21-25(29-14-34-21)20(17)6-5-19(18)24(16)27/h7-8,13-14,16,18-19,24H,4-6,9-12H2,1-3H3,(H,28,30,32)/b31-22+.
What are the key properties of 3-[(17E)-17-methoxyimino-18-methyl-6-oxa-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
3-[(17E)-17-methoxyimino-18-methyl-6-oxa-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 492.65 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(17E)-17-methoxyimino-18-methyl-6-oxa-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 130316006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).